[gmx-users] free energy and charges

[parto haghighi]

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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