[gmx-users] defining hydrogen bond donars and acceptors

[SLN Prasad Reddy]

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  Dear david,
            I am very happy to inform you that i am successful in geting hydrogen bonds between protein and ATP. But it was  possible only because your suggestion. I am really greatful for your help. 

       Thanking you once more

Prasad reddy.

On Sat, 28 Aug 2004 David wrote :
>On Sat, 2004-08-28 at 11:50, SLN Prasad Reddy wrote:
> >
> >
> >        Hello gromacs usres,
> >             To simulate my protein with ATP i am using force field no:2 of gromacs version 3.1.1. When i tried to analyse hydrogen bonds between protein and ATP , program complaining that there are no donors and acceptors in a group "ATP" . Kindly let me know how and where to define acceptors and donors in ATP. I changed atom names of ATP present in  ffG---.rtp file.
> >
> > Many thanks in advance
>
>you probably have te remove the A for all the atom names, make a new
>topology and retry.
>
>
> >
> > prasad reddy.
> >
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>--
>David.
>________________________________________________________________________
>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
>Husargatan 3, Box 596,  	75124 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
>spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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