[gmx-users] cgnr in top file

[leila karami]

Dear Erik

you said Amber03 was not parameterized with charge groups and last column in
your rtp entry holds the chargegroup numbers. but
cgnr column in my top file does not looks just like it. in case of H1, H2
and H3.

*     H1    amber99_17   0.16420     2
**     H2    amber99_17   0.16420     3
**     H3    amber99_17   0.16420     4
**    ** *. that's ok. but why

*and my top file is as follow :
**
**
**    nr       type          resnr  residue  atom   cgnr   charge     mass
**      **2 amber99_17      1   NGLY     H1      2     0.1642      1.008
**      3 amber99_17      1   NGLY     H2      2     0.1642      1.008
**      4 amber99_17      1   NGLY     H3      2     0.1642      1.008
**   *
thanks for your attention
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