[gmx-users] Carboxylate OPLS-AA parameters

rankinb rankinb at purdue.edu
Sun Jan 26 03:11:43 CET 2014

I am now thoroughly confused.  I have read papers that report the OPLS-AA
sigma and epsilon values, as well as atom charges.  The latter charges match
those in the ffoplsaanb.itp file.  I am not doing any fancy simulations and
only want to compare basic information between simulations of butanoic acid
and butanoate.  I already have the topology file for butanoic acid and just
want to determine the change in the number of water molecules in the first
coordination shell when going from a neutral to negatively charged molecule.  


View this message in context: http://gromacs.5086.x6.nabble.com/Carboxylate-OPLS-AA-parameters-tp5014043p5014056.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list