[gmx-users] adding SR2++ to charm27 force field

[Justin Lemkul]

On 4/14/15 5:12 AM, Ming Tang wrote:
> Hi Mark,
>
> Thanks for your reply. I am sure as I changed the files in the charmm27.ff installed in my unbuntu system. Is there any other things I need to consider?
>

The files you listed are the only ones that should need to be modified.  Either 
you missed a step and think you did something you didn't, or your changes didn't 
actually take effect (modifying the top-level installation usually requires 
admin privileges, so if you tried to modify without sudo or root it won't take). 
  Experiment with a local copy of the directory rather than potentially messing 
up something system-wide.  The error points most likely to the .atp file.

-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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