[gmx-users] charmm36 ions fix

gromacs query gromacsquery at gmail.com
Mon Jun 20 18:30:32 CEST 2016


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.

Thanks for any suggestions.

JIom


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