[gmx-users] conversion of the AMBER parameters to GROMACS with negative barrier height values
ABEL Stephane 175950
Stephane.ABEL at cea.fr
Tue Sep 23 19:18:33 CEST 2014
Hello all,
I am trying to convert some GLYCAM parameters to do simulations with the GROMACS code. In the glycam force field, several dihedral terms have negative barrier height values, for instance, -20 in the following parameter:
Os-Cj-Cj-Ha 1 -20.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Os-Ck-Ck-Ha
So I wonder if It is safe to use a negative value in case of GROMACS for the amplitude
;i j k l func phi0 cp mult
Os-Cj-Cj-Ha 9 0.0 -83.680 2
Sorry if it is a stupid question and thanks in advance for your response
Stephane
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