[gmx-users] Regarding the charge of the atom in the .rtp file

[Dilip H N]

Hello all.
1] I want to knw how the charges are designated/assigned for the each atoms
in molecule in the .rtp file.  ie., as example for methylamine in CHARMM
FF:-

[ MAM1 ]
  [ atoms ]
  N1 NG321        -0.990  0
  C1 CG3AM2     -0.060  1
 HN1 HGPAM2    0.390  2
 HN2 HGPAM2    0.390  3
 HC1 HGAAM2    0.090  4
 HC2 HGAAM2    0.090  5
 HC3 HGAAM2    0.090  6
  [ bonds ]
  N1    C1
  N1   HN1
  N1   HN2
  C1   HC1
  C1   HC2
  C1   HC3
 ie how are the charges -0.990, -0.060, 0.390 etc., are assigned...

2] and if i get the topology/itp file from the automated topology builder
as in SwissParam for CHARMM forcefield, how can i confirm that the charges
assigned are exact..??

Any help/suggestion is most welcome.
Thank you...
-- 
With Best Regards,

DILIP.H.N
Ph.D Student



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