[gmx-users] Re: g_saltbr

[Ilya Chorny]

I have a question about the g_saltbr output. I looked through the mailing
list and could not find a suitable answer.

The initial output lists all the charge group i.e.

CG:      ARG24 Q:   0.07  Atoms:   58   59   60
CG:      ARG24 Q:   0.31  Atoms:   61   62   63
CG:      ARG24 Q:   0.38  Atoms:   64   65   66
CG:      ARG24 Q:   0.12  Atoms:   67   68   69
CG:      ARG24 Q:   0.12  Atoms:   70   71   72
CG:      ASP28 Q:   -0.1  Atoms:   79   80   81
CG:      ASP28 Q:   -0.9  Atoms:   82   83   84
CG:      ARG36 Q:   0.07  Atoms:   94   95   96
CG:      ARG39 Q:   0.31  Atoms:   97   98   99
CG:      ARG42 Q:   0.38  Atoms:  100  101  102
CG:      ARG45 Q:   0.12  Atoms:  103  104  105
CG:      ARG48 Q:   0.12  Atoms:  106  107  108
CG:      ARG60 Q:   0.07  Atoms:  118  119  120
CG:      ARG63 Q:   0.31  Atoms:  121  122  123

In some cases it lists 4 charge groups for ARG (i.e. ARG24) and in others it
list 1 charge group (i.e. ARG 36). Why is this?

Thanks,

Ilya



-- 
Ilya Chorny Ph.D.
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