[gmx-users] Drude force field

[Justin Lemkul]

On 10/28/16 2:48 PM, Xianchi Dong wrote:
> Thanks for your reply.
> Do I need to copy the ff file to any folder?
>

Either the working directory or $GMXLIB, like any other force field.

-Justin

> Best,
> Xianchi
>
>> On Oct 28, 2016, at 1:56 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>
>>
>>> On 10/28/16 1:39 PM, Xianchi Dong wrote:
>>> Dear all,
>>> Does anyone have a detailed protocol to install Drude polarized force field on Gromacs?
>>>
>>
>> There's nothing special about installation or use:
>>
>> http://mackerell.umaryland.edu/charmm_drude_ff.shtml
>>
>> Be aware that runs using domain decomposition may crash due to an as-yet unresolved bug.  I'm working on it, but it's below certain other priorities at the moment.  OpenMP runs are fine.
>>
>> -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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-- 
==================================================

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

==================================================