[gmx-users] Force field transformation from Gromacs to Charmm format

[liming_52]

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
>>
>> http://www.ks.uiuc.edu/Research/vmd/script_library/scripts/top2psf/top2psf.pl
>>
>> Would you recommend anything else?
>>
>
>http://parmed.github.io/ParmEd/html/index.html
>
>-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
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>
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