[gmx-users] Regarding DispCorr

[bipin singh]

Thank you so much Sir for clearing my doubts. I understood your point.

On Mon, Feb 20, 2012 at 12:51, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:

> 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.Abraham at anu.edu.**au<Mark.Abraham at 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.Abraham at anu.edu.**au<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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>>>>
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>>
>>
>>
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-- 
-----------------------
*Regards,*
Bipin Singh
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