[gmx-users] PTM force field

[Jianqing Xu]

Great! Thank you !


On Thu, Dec 18, 2014 at 11:07 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
>
> On 12/18/14 6:05 AM, Jianqing Xu wrote:
>
>> Thanks Justin,
>>
>> I do want to manually add the new parameters into the existing Amber force
>> field in Gromacs.
>>
>> In the folder of each force field "....../share/gromacs/top/*.ff". There
>> are many files. Some of them are obvious to modify (e.g. aminoacids.rtp).
>> Could you please advise a complete file list that I should modify? or a
>> link of tutorials at somewhere I can read and follow. Thank you very much!
>>
>>
> http://www.gromacs.org/Documentation/How-tos/Adding_
> a_Residue_to_a_Force_Field
>
> And, of course, Chapter 5 of the manual.
>
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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