[gmx-users] ffamber94 parameters

[Berk Hess]

Hi,

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)

Berk


> 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!
> 
> Regards,
> Artur
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