[gmx-users] Force field transformation from Gromacs to Charmm format
liming_52 at 163.com
Mon Dec 19 12:31:06 CET 2016
Thank you very much! How can I transform the gaff (general amber) force field files into Gromacs force field files? Do you have these tools? I want to transform *.lib generated by tleap to *.itp and *.top.
With my best wishes,
Ming Li, PhD
Chinese Academy of Agricultural Sciences, Beijing, China
At 2016-12-19 09:33:34, "Justin Lemkul" <jalemkul at vt.edu> wrote:
>On 12/18/16 12:22 PM, Dawid das wrote:
>> Dear All,
>> Have you ever seen a script/tool that allows for transformation of the
>> Gromacs force field files
>> into CHARMM force field files? I can see that there is a Pythons script
>> that does the other
>> way around.
>> Also I could use a tool that creates *.psf file from *.top file. I googled
>> for that and found this
>> Would you recommend anything else?
>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
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