[gmx-users] Regarding DispCorr

Mark Abraham Mark.Abraham at anu.edu.au
Mon Feb 20 00:33:10 CET 2012

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.


> On Sun, Feb 19, 2012 at 20:20, Mark Abraham<Mark.Abraham at 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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