[gmx-users] defining hydrogen bond donars and acceptors

David spoel at xray.bmc.uu.se
Sat Aug 28 12:17:21 CEST 2004

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 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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