[gmx-users] PSCP

[Michael Shirts]

See http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00397 for an
example of a PSCP in GROMACS (although it was from crystal to
crystal).  It takes series of different .mdps to do it.

On Fri, Jul 22, 2016 at 5:34 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> On 7/21/16 11:20 PM, Kara.H at shell.com wrote:
>>
>> Hello Justin!
>>
>> In recent literature, a pseudo-supercritical path has been used to model
>> the melting point of crystals. To do so, the molecule starts in the liquid
>> state, (1) has the intermolecular forces scaled down (which I did using
>> lambda and free energy techniques), (2) the volume of the box is reduced to
>> that of the solid state, (3) an external potential field is introduced, and
>> then (4) the field is removed and the IMF are restored.
>>
>> Does GROMACS have the capacity to introduce an FCC lattice of 3D Gaussian
>> Wells (step 3)? I know this is also supposed to use lambda-integration as
>> well, but I do not know what the syntax is for the mdp file.
>>
>
> If an option isn't here:
> http://manual.gromacs.org/documentation/5.1.3/user-guide/mdp-options.html or
> in the printed manual, it doesn't exist.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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