[gmx-users] ffamber94 parameters

Artur Panczakiewicz apanczakiewicz at gmail.com
Tue Oct 5 15:14:18 CEST 2010

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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