Thank you so much Sir for clearing my doubts. I understood your point.<br><br><div class="gmail_quote">On Mon, Feb 20, 2012 at 12:51, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On 20/02/2012 4:19 PM, bipin singh wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thanks for your help. But I am getting different results for potential<br>
energy when minimization done applying DispCorr=EnerPres and<br>
minimization done without DispCorr. Please provide your suggestions<br>
</blockquote>
<br></div>
They will be different, but they are highly unlikely to be *significantly* different. Slight changes in the nearly symmetric effect of long-range interactions are not going to change the general nature of the local minimum that you approach with EM - and decidedly not if all you are doing is preparing to do dynamics. Doing those dynamics is a different matter.<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark</font></span><div class="HOEnZb"><div class="h5"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
My mdp for minimization is as follows:<br>
<br>
define= -DFLEXIBLE<br>
constraints = none<br>
integrator= steep<br>
dt= 0.002; ps !<br>
nsteps= 500000<br>
nstlist= 1<br>
ns_type= grid<br>
rlist= 1.0<br>
coulombtype= PME<br>
vdwtype= cut-off<br>
rcoulomb= 1.0<br>
rvdw= 1.0<br>
DispCorr=EnerPres ; (and No DispCorr for other case)<br>
fourierspacing= 0.12<br>
fourier_nx= 0<br>
fourier_ny= 0<br>
fourier_nz= 0<br>
pme_order= 4<br>
ewald_rtol= 1e-5<br>
optimize_fft= yes<br>
emtol=100.0<br>
emstep=0.01<br>
pbc=xyz<br>
<br>
<br>
On Mon, Feb 20, 2012 at 05:03, Mark Abraham<<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.<u></u>au</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On 20/02/2012 2:23 AM, bipin singh wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello,<br>
Thanks for reply.<br>
As given in the manual, If we give DispCorr=EnerPres it will apply<br>
long range dispersion corrections for Energy and Pressure.<br>
But I don't know whether it is logical to apply this during energy<br>
minimization.<br>
</blockquote>
<br>
Manual 4.8 sets out some conditions for its use. It is likely from the<br>
nature of EM that it doesn't matter either way.<br>
<br>
Mark<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On Sun, Feb 19, 2012 at 20:20, Mark Abraham<<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.<u></u>au</a>><br>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
On 19/02/2012 11:21 PM, bipin singh wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello,<br>
<br>
Please let me know, Whether it is correct to use DispCorr=EnerPres<br>
during energy minimization.<br>
<br>
</blockquote>
What does it do?<br>
<br>
Mark<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><span style="color:rgb(51,51,255)">-----------------------</span><br style="color:rgb(51,51,255)"><i><span style="color:rgb(51,51,255)">Regards,</span></i><br style="color:rgb(51,51,255)">
<span style="color:rgb(51,51,255);font-family:garamond,serif">Bipin Singh</span><br><br>