[gmx-users] DispErsion correction
jalemkul at vt.edu
Thu Nov 8 13:58:10 CET 2018
On 11/7/18 5:06 PM, Dallas Warren wrote:
> Paper explaining dispersion correct, and what it is:
And note that not all force fields are parametrized in such a way that
they make use of dispersion correction.
> Catch ya,
> Dr. Dallas Warren
> Drug Delivery, Disposition and Dynamics
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3052
> dallas.warren at monash.edu
> When the only tool you own is a hammer, every problem begins to resemble a nail.
> On Thu, 8 Nov 2018 at 04:51, Farial Tavakoli <faryal.tavakoli at gmail.com> wrote:
>> Dear gmx users
>> I am trying to simulate my complex using amber99sb ff. There is no amber
>> tutorial in gromacs. I need to know how dispersion correction set in the
>> .mdp files . I can not understand the definitions of DispCorr in mdp
>> option. Should I put it on EnerPres or no ?
>> Would you please clarify me and explain it in short?
>> Thanks in advance
>> Gromacs Users mailing list
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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