[gmx-users] question

David van der Spoel spoel at xray.bmc.uu.se
Sun Apr 27 14:59:00 CEST 2008

shahrbanoo karbalaee wrote:
> Dear mark.
> that is right.NH2 were heteroatoms.and the gromacs take error for it 
> because "the residue 14 (=NH2) donot have ca.then I changed it in pdb 
> file to atom.but it doesnot accept.
> NH2  in c terminal make sense coo- and one bond NH2.Do i delete 
> heteroatom and run md it?
this question has been answered twice. Please don't post it again until 
you read the answers.
> thanks
> -- 
> sh-karbalaee
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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