On 11/7/18 5:06 PM, Dallas Warren wrote:
Paper explaining dispersion correct, and what it is:
http://dx.doi.org/10.1021/jp0735987
And note that not all force fields are parametrized in such a way that
they make use of dispersion correction.
-Justin
Catch ya,
Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.war...@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.tavak...@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
Farial
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