Dear GMX users,
when I want to correct charge group of one molecule I have to do calculate
its free energy.
I did this work by applying 6th gromacs tutorial.
In this tutorial user has to assign 0 value in topology:
[ atoms ]
; nr type resnr residue atom cgnr charge mass
typeB chargeB massB
1 opls_138 1 ALAB CB 1 0.000 12.011
2 opls_140 1 ALAB HB1 2 0.000 1.008
3 opls_140 1 ALAB HB2 3 0.000 1.008
4 opls_140 1 ALAB HB3 4 0.000 1.008
5 opls_140 1 ALAB HB4 5 0.000 1.008
my question is when I have to zero value to its charge how can I
correct my charges:
[ atoms ]
; nr type resnr residue atom cgnr charge mass
typeB chargeB massB
1 opls_138 1 ALAB CB 1 -0.160 12.011
2 opls_140 1 ALAB HB1 2 0.400 1.008
3 opls_140 1 ALAB HB2 3 0.400 1.008
4 opls_140 1 ALAB HB3 4 0.400 1.008
5 opls_140 1 ALAB HB4 5 0.400 1.008
Thanks a lot in advance.
P.Haghighi
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