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On 12/10/2011 3:59 PM, liaoxyi wrote:
<blockquote
cite="mid:35cb7096.14ec2.132f67fde2c.Coremail.liaoxyi@163.com"
type="cite">
<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">
<div style="font-size: 14px; color: rgb(0, 0, 0); line-height:
1.7; font-family: arial;">
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1.7; font-family: arial;">
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<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
TEXT-ALIGN: left; mso-layout-grid-align: none"
align="left"><span style="mso-bidi-font-size: 10.5pt;
mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><font
face="Times New Roman">Hi, dear all,<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
TEXT-ALIGN: left; mso-layout-grid-align: none"
align="left"><span style="mso-bidi-font-size: 10.5pt;
mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><font
face="Times New Roman">I’m doing the simulation
involved in protein and some surface.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
TEXT-ALIGN: left; mso-layout-grid-align: none"
align="left"><font face="Times New Roman"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt; mso-ansi-language: ZH-CN">I encounter this
problem when trying to use implicit solvent</span><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"> model with GMX<st1:chsdate
isrocdate="False" islunardate="False" day="30"
month="12" year="1899" w:st="on">4.5.3</st1:chsdate>.<o:p></o:p></span></font></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
TEXT-ALIGN: left; mso-layout-grid-align: none"
align="left"><span style="mso-bidi-font-size: 10.5pt;
mso-font-kerning: 0pt" lang="EN-US"><o:p><font
face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
TEXT-ALIGN: left; mso-layout-grid-align: none"
align="left"><span style="mso-bidi-font-size: 10.5pt;
mso-font-kerning: 0pt" lang="EN-US"><font face="Times
New Roman">First, minimize. When doing this I got
the result as below:<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>0, Dmax=
1.0e-02 nm, Epot= -1.91727e+06 Fmax= 6.19542e+06,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>1, Dmax=
1.0e-02 nm, Epot= -1.99260e+06 Fmax= 1.05712e+06,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>2, Dmax=
1.2e-02 nm, Epot= -2.09734e+06 Fmax= 1.79058e+05,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>4, Dmax=
7.2e-03 nm, Epot= -2.17474e+06 Fmax= 7.22113e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>6, Dmax=
4.3e-03 nm, Epot= -2.17724e+06 Fmax= 4.33926e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>8, Dmax=
2.6e-03 nm, Epot= -2.18069e+06 Fmax= 3.24778e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>10, Dmax=
1.6e-03 nm, Epot= -2.18404e+06 Fmax= 2.76114e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>13, Dmax=
4.7e-04 nm, Epot= -2.18500e+06 Fmax= 2.63803e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>17, Dmax=
7.0e-05 nm, Epot= -2.18514e+06 Fmax= 2.62045e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>19, Dmax=
4.2e-05 nm, Epot= -2.18522e+06 Fmax= 2.61000e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>22, Dmax=
1.3e-05 nm, Epot= -2.18524e+06 Fmax= 2.60689e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>23, Dmax=
1.5e-05 nm, Epot= -2.18527e+06 Fmax= 2.60315e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>27, Dmax=
2.3e-06 nm, Epot= -2.18527e+06 Fmax= 2.60258e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Step=<span
style="mso-spacerun: yes"> </span>29, Dmax=
1.4e-06 nm, Epot= -2.18488e+06 Fmax= 2.60222e+04,
atom= 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Stepsize too small, or no
change in energy.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Converged to machine
precision,<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span style="COLOR:
#993300; mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">but not to the requested
precision Fmax < 1000</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span style="COLOR:
#993300; mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman"><o:p></o:p></font></span> </p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Double precision normally
gives you higher accuracy.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">writing lowest energy
coordinates.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><o:p><font
face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Steepest Descents converged
to machine precision in 30 steps,<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">but did not reach the
requested Fmax < 1000.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Potential Energy<span
style="mso-spacerun: yes"> </span>=
-2.1852700e+06<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Maximum force<span
style="mso-spacerun: yes"> </span>=<span
style="mso-spacerun: yes"> </span>2.6025840e+04
on atom 2073<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">Norm of force<span
style="mso-spacerun: yes"> </span>=<span
style="mso-spacerun: yes"> </span>2.2667976e+03<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">---------------------------------------</font></span></p>
<p class="MsoNormal" style="margin: 0cm 0cm 0pt;"><span
style="" lang="EN-US"><font face="Times New Roman">From
above, the force is extremely large. And I don’t
know why.</font></span></p>
</div>
</div>
</div>
</div>
</blockquote>
<br>
Nobody can until you have a look at the structure before, during
(after using nstxout=1) and after the EM, and apply your chemical
knowledge.<br>
<br>
<blockquote
cite="mid:35cb7096.14ec2.132f67fde2c.Coremail.liaoxyi@163.com"
type="cite">
<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">
<div style="font-size: 14px; color: rgb(0, 0, 0); line-height:
1.7; font-family: arial;">
<div style="font-size: 14px; color: rgb(0, 0, 0); line-height:
1.7; font-family: arial;">
<div>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman"><o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><o:p><font
face="Times New Roman"> </font></o:p></span><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><o:p><font
face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman">the
minim.mdp is as below:<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">; minim.mdp - used as input
into grompp to generate em.tpr<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">; Parameters describing what
to do, when to stop and what to save<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">integrator<span
style="mso-tab-count: 1"> </span>= steep<span
style="mso-tab-count: 2"> </span>;
Algorithm (steep = steepest descent minimization)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">emtol<span
style="mso-tab-count: 2"> </span>=
1000.0<span style="mso-spacerun: yes"> </span><span
style="mso-tab-count: 1"> </span>; Stop
minimization when the maximum force < 1000.0
kJ/mol/nm<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">emstep<span
style="mso-spacerun: yes"> </span>= 0.01<span
style="mso-spacerun: yes"> </span>;
Energy step size<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">nsteps<span
style="mso-tab-count: 2"> </span>=
50000<span style="mso-tab-count: 1"> </span><span
style="mso-spacerun: yes"> </span><span
style="mso-tab-count: 1"> </span>; Maximum
number of (minimization) steps to perform<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><o:p><font
face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">; Parameters describing how
to find the neighbors of each atom and how to
calculate the interactions<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">nstlist<span
style="mso-tab-count: 2"> </span>= 1<span
style="mso-tab-count: 2"> </span>;
Frequency to update the neighbor list and long range
forces<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">ns_type<span
style="mso-tab-count: 2"> </span>= grid<span
style="mso-tab-count: 2"> </span>;
Method to determine neighbor list (simple, grid)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">rlist<span
style="mso-tab-count: 2"> </span>= 1.0<span
style="mso-tab-count: 2"> </span>;
Cut-off for making neighbor list (short range
forces)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">coulombtype<span
style="mso-tab-count: 1"> </span>= Cut-off<span
style="mso-tab-count: 1"> </span>; for Implicit
solvent long-range electrostatics<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">rcoulomb<span
style="mso-tab-count: 1"> </span>= 1.0<span
style="mso-tab-count: 2"> </span>;
Short-range electrostatic cut-off<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">rvdw<span
style="mso-tab-count: 2"> </span>=
1.0<span style="mso-tab-count: 2"> </span>;
Short-range Van der Waals cut-off<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">pbc<span
style="mso-tab-count: 2"> </span>= xyz <span
style="mso-tab-count: 2"> </span>;
Periodic Boundary Conditions (yes/no)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">; implicit_solvent<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">implicit_solvent<span
style="mso-spacerun: yes"> </span>= GBSA<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_algorithm<span
style="mso-spacerun: yes"> </span>= OBC<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">nstgbradii<span
style="mso-spacerun: yes"> </span>=
1<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">rgbradii<span
style="mso-spacerun: yes"> </span>=
1.0<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_epsilon_solvent<span
style="mso-spacerun: yes"> </span>= 78.3<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_obc_alpha<span
style="mso-spacerun: yes"> </span>= 1<span
style="mso-spacerun: yes"> </span>; OBC(II)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_obc_beta<span
style="mso-spacerun: yes"> </span><span
style="mso-spacerun: yes"> </span>= 0.8 ;
OBC(II)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_obc_gamma<span
style="mso-spacerun: yes"> </span>=
4.85 ; OBC(II)<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt" lang="EN-US"><font
face="Times New Roman">gb_dielectric_offset<span
style="mso-spacerun: yes"> </span>= 0.09<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman">-----------------<o:p></o:p></font></span></p>
<p class="MsoNormal" style="margin: 0cm 0cm 0pt;"><span
style="" lang="EN-US"><font face="Times New Roman">Is
there any item that’s not proper or needed to add?</font></span></p>
</div>
</div>
</div>
</div>
</blockquote>
<br>
Seems fine.<br>
<br>
<blockquote
cite="mid:35cb7096.14ec2.132f67fde2c.Coremail.liaoxyi@163.com"
type="cite">
<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">
<div style="font-size: 14px; color: rgb(0, 0, 0); line-height:
1.7; font-family: arial;">
<div style="font-size: 14px; color: rgb(0, 0, 0); line-height:
1.7; font-family: arial;">
<div>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman"><o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><o:p><font face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman">Is the
minimization necessary for implicit solvent? </font></span></p>
</div>
</div>
</div>
</div>
</blockquote>
<br>
Always wise.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:35cb7096.14ec2.132f67fde2c.Coremail.liaoxyi@163.com"
type="cite">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">
<div style="FONT-SIZE: 14px; COLOR: #000000; LINE-HEIGHT: 1.7;
FONT-FAMILY: arial">
<div style="FONT-SIZE: 14px; COLOR: #000000; LINE-HEIGHT: 1.7;
FONT-FAMILY: arial">
<div>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman">Thank
you again for your reading.<o:p></o:p></font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><o:p><font face="Times New Roman"> </font></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt;
mso-layout-grid-align: none"><span
style="mso-bidi-font-size: 10.5pt; mso-font-kerning:
0pt" lang="EN-US"><font face="Times New Roman">Kiara</font></span></p>
</div>
</div>
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