[gmx-users] Re: g_saltbr

[Justin A. Lemkul]

Ilya Chorny wrote:
> 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?
> 

Perhaps because not all the charge groups of Arg36 are participating in salt 
bridges, whereas in Arg24 they are.

-Justin

> Thanks,
> 
> Ilya
> 
> 
> 
> -- 
> Ilya Chorny Ph.D.
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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