[gmx-users] dielectric constant 4
jalemkul at vt.edu
Thu Aug 17 15:03:52 CEST 2017
On 8/17/17 8:57 AM, Mohammad Zahidul Hossain Khan wrote:
> I want to calculate binding energy using mmpbsa method where I want to use
> protein dielectric constant 4 in the case of mm energy.
MM/PBSA is a post-processing method. You shouldn't be trying to mess with the
dielectric of the system (or any part of it) during the MD via .mdp options.
> On Aug 17, 2017 2:07 AM, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
>> That doesn't sound like a thing you should want to do. What's the
>> scientific objective?
>> On Thu, Aug 17, 2017 at 1:14 AM Mohammad Zahidul Hossain Khan <
>> za.parash at gmail.com> wrote:
>>> Dear User
>>> Dose anyone know how can I use dielectric constant 4 in mdp for protein
>>> during the simulation?
>>> *Mohammad Zahidul Hossain Khan Graduate student**Department of Physics*
>>> *Email: khan5121 at vandals.uidaho.edu <khan5121 at vandals.uidaho.edu>*
>>> * Skype: parash.khan2*
>>> *Cell: +12085967165 <+1%20208-596-7165>*
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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