[gmx-users] ffamber94 parameters

[Artur Panczakiewicz]

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