[gmx-users] Re Re Re: charge group in topology file

[alkasrivastava at iitb.ac.in]

Thanks for the reply

but if you see the charge group which include N and H is not an integer

     10   opls_238      2    ASN      N      3       -0.5    14.0067   ;
qtot 0.5
    11   opls_241      2    ASN      H      3        0.3      1.008   ;
qtot 0.8




    24   opls_238      3    ASN      N      9       -0.5    14.0067   ;
qtot 0.5
    25   opls_241      3    ASN      H      9        0.3      1.008   ;
qtot 0.8


so wherever NH charge group is the there the total charge is always fraction.
Is is correct to continue with this.

Thanks