[gmx-users] ffamber94 parameters
gmx3 at hotmail.com
Tue Oct 5 15:23:27 CEST 2010
Units are listed in the large table in the topology section of the pdf manual.
(hint: the energy unit everywhere in Gromacs is always kJ/mol and length always nm)
> Date: Tue, 5 Oct 2010 15:14:18 +0200
> From: apanczakiewicz at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] ffamber94 parameters
> Dear All,
> Do you know what is the unit of kb in ffamber94bon.itp file? I need to
> add some missing parameters for my system however I have them in
> kcal/mol and it seems that ffamber94 uses another units. For example:
> b0 kb
> C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
> //taken from ffamber94bon.itp
> C O2 1.250 656,0 (kcal/mol) //JCC, 7, 230, 1986
> Thank you in advcance for help!
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