On 20/02/2012 4:19 PM, bipin singh wrote:
Thanks for your help. But I am getting different results for potential
energy when minimization done applying DispCorr=EnerPres and
minimization done without DispCorr. Please provide your suggestions
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.
Mark
My mdp for minimization is as follows:
define= -DFLEXIBLE
constraints = none
integrator= steep
dt= 0.002; ps !
nsteps= 500000
nstlist= 1
ns_type= grid
rlist= 1.0
coulombtype= PME
vdwtype= cut-off
rcoulomb= 1.0
rvdw= 1.0
DispCorr=EnerPres ; (and No DispCorr for other case)
fourierspacing= 0.12
fourier_nx= 0
fourier_ny= 0
fourier_nz= 0
pme_order= 4
ewald_rtol= 1e-5
optimize_fft= yes
emtol=100.0
emstep=0.01
pbc=xyz
On Mon, Feb 20, 2012 at 05:03, Mark Abraham<mark.abra...@anu.edu.au> wrote:
On 20/02/2012 2:23 AM, bipin singh wrote:
Hello,
Thanks for reply.
As given in the manual, If we give DispCorr=EnerPres it will apply
long range dispersion corrections for Energy and Pressure.
But I don't know whether it is logical to apply this during energy
minimization.
Manual 4.8 sets out some conditions for its use. It is likely from the
nature of EM that it doesn't matter either way.
Mark
On Sun, Feb 19, 2012 at 20:20, Mark Abraham<mark.abra...@anu.edu.au>
wrote:
On 19/02/2012 11:21 PM, bipin singh wrote:
Hello,
Please let me know, Whether it is correct to use DispCorr=EnerPres
during energy minimization.
What does it do?
Mark
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