<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
On 1/06/2012 12:18 AM, MD wrote:
<blockquote
cite="mid:6577e5ac.13353.137a3437ddf.Coremail.ptf1242@163.com"
type="cite">
<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">Hi All,<br>
<br>
I really need to know how to apply long range LJ correction to
calculate surface tension of TIP4P/2005 water. I can get 65 dyn
even i use vdw cut-off = 1.4 nm, but from the reference people
can get 69 dyn.<br>
I included the LJ Long range LJ correction using the following
.mdp, <br>
please note that i used: DispCorr = EnerPres, which means i
included the long range LJ correction for energy and pressure,
but why i can get only 65 dyn for surface tension. I can see
Disper. corr. in the .log file, but i saw<br>
Table routines are used for coulomb: TRUE<br>
Table routines are used for vdw: FALSE<br>
</div>
</blockquote>
<br>
That's normal for your choices of coulombtype and vdw-type.<br>
<br>
<blockquote
cite="mid:6577e5ac.13353.137a3437ddf.Coremail.ptf1242@163.com"
type="cite">
<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size:
14px; font-family: arial;">I spend two weeks on this ,but still
failed to know the reason, because only myself do MD in my
department. Can anyone help??<br>
</div>
</blockquote>
<br>
Yes. You can, by finding that 69 dyn reference and reading it :-)
Nothing else is worthwhile. I'm now going to stop giving you the
same advice each time you ask the same question.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:6577e5ac.13353.137a3437ddf.Coremail.ptf1242@163.com"
type="cite">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:arial"><br>
title = Yo<br>
cpp& nbsp; = /usr/bin/cpp<br>
include = <br>
define = <br>
integrator = md<br>
tinit = 0<br>
dt = 0.001<br>
nsteps = 5000000<br>
init_step = 0< br>comm-mode
= Linear<br>
nstcomm = 1<br>
comm-grps = <br>
bd-fric = 0<br>
ld-seed = 1993<br>
niter = 20<br>
nstxout = 5000<br>
nstvout = 8000<br>
nstfout &nb sp; = 8000<br>
nstcheckpoint = 1000<br>
nstlog = 5000<br>
nstenergy = 5000<br>
nstxtcout = 500<br>
xtc-precision = 1000<br>
xtc-grps = <br>
energygrps = <br>
nstlist = 5<br>
ns_type & nbsp; = grid<br>
pbc = xyz<br>
rlist = 1.4<br>
domain-decomposition = no<br>
coulombtype = PME<br>
rcoulomb-switch = 0<br>
rcoulomb = 1.4<br>
epsilon-r = 1<br>
vdw-type = Cut-off<br>
rvdw-switch = 0<b r="">rvdw =
1.4<br>
DispCorr = EnerPres<br>
table-extension = 1<br>
fourierspacing = 0.12<br>
fourier_nx = 0<br>
fourier_ny = 0<br>
fourier_nz = 0<br>
pme_order = 4<br>
ewald_rtol = 1e-05<br>
ewald_geometry &nb sp; = 3d<br>
epsilon_surface = 0<br>
optimize_fft = no<br>
gb_algorithm = Still<br>
nstgbradii = 1<br>
rgbradii = 2<br>
gb_saltconc = 0<br>
implicit_solvent = No<br>
Tcoupl = v-rescale<br>
tc-grps = System<br>
tau_t &nbs p; = 0.1<br>
ref_t = 300<br>
Pcoupl = no<br>
Pcoupltype = isotropic<br>
tau_p = 1<br>
compressibility = 4.5e-5<br>
ref_p = 1.0<br>
andersen_seed = 815131<br>
annealing = no<br>
annealing_npoints = <br>
annealing_time = <br>
annealing_temp = <br>
gen_vel = yes<br>
gen_temp = 300<br>
gen_seed = 1993<br>
constraints = none<br>
constraint-algorithm = Lincs<br>
unconstrained-start = no<br>
Shake-SOR = no<br>
shake-tol = 1e-04<
br>lincs-order = 4<br>
lincs-iter = 1<br>
lincs-warnangle = 30<br>
morse = no<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
</b></div>
<b r=""><br>
<br>
<span title="neteasefooter"><span id="netease_mail_footer"></span></span>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</b></blockquote>
<br>
</body>
</html>