[gmx-users] Topology CHarmm

[Justin Lemkul]

On 3/22/17 1:46 AM, RAHUL SURESH wrote:
> Dear Gromacs users
>
> How to execute the file cgenff_charm2gmx.py file?
>
> I tried
>
> *chmod +x cgenff_charm2gmx.py
>
> No result
>
> ** python cgenff_charm2gmx.py
>
> Usage: DRUG drug.mol2 drug.str charmm36.ff
>
> I didnt get any output files
>

Note the "Usage" line that tells you what you should be doing.  More details are 
in the header of the script, as I said before.

-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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