[gmx-users] charmm36 ions fix

[Justin Lemkul]

On 6/20/16 12:30 PM, gromacs query wrote:
> Hi All,
>
> I am using charmm36 downloaded from (MacKerell website). Somehow I was
> enlightened while reading some papers applying NBFIX by Roux et al. I can
> see there is indeed a nbfix.itp file in CHARMM36 (not 27) and used as
> default (via forcefield.itp) but the file does not mention any reference
> where it comes from. I read the doc file but could not find reference
> (sorry if missed it) or may be am missing the developmental stages thus it
> became quite a obvious thing. I am just wondering if nbfix.itp indeed comes
> from Roux et al.
>

We don't (really, can't possibly) provide all the references for all the 
parameters in the C36 port.  That would require parsing all the comments in all 
of the CHARMM force field files.  Those are also freely available and are the 
definitive source of all this information.

I assume you're referring to the SOD-CLA NBFIX?  That is indeed from Luo and 
Roux JPCL 2010 (osmotic pressure calculations).  The same goes for POT-CLA.

-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

==================================================