[gmx-users] Charmm to gromacs

[Abu Naser]

Thanks a lot Justin, you have been very helpful.







 

> Date: Sat, 9 Aug 2014 05:02:20 -0600
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Charmm to gromacs
> 
> 
> 
> On 8/9/14, 4:35 AM, Abu Naser wrote:
> > Thank you Justin. This is very useful for me. I have a question regarding
> >
> >> (and by -1 since CHARMM specifies these values as negative, but Gromacs uses a different >convention)
> >
> >
> >
> >
> >
> >
> >
> >   I have been wondering what is the Gromacs' convention. Is it just the +ve value after conversion?
> >
> 
> Yes, sigma and epsilon are always positive in Gromacs force field files.
> 
> -Justin
> 
> -- 
> ==================================================
> 
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> 
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> 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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