David van der Spoel
spoel at xray.bmc.uu.se
Wed Jul 4 16:59:34 CEST 2007
Roberto Marchese wrote:
> Dear Gromacs Users,
> Sorry for the repeated question, but I have some problems with ARGN.
> If I use ARGN in to PDB, pdb2gmx return this error:
> Source Code file: pgutil.c, line: 87
> Fatal error:
> Atom NZ not found in residue 2 while adding improper"
> The residue 2 is an Arginine.
> The NZ atom doesn't exist in ARG and ARGN template (OPLSAA force field).
> I have see from gromacs.org that exist a 3.3.2 version, whit a pdb2gmx
> that implement -arg and -gln option. But this distribution isn't
> available on gromacs' site.
> Someone know how to have this distribution, or a method for insert ARGN
this in the development version (also for the 3.3 branch), but the ARGN
problem has not been solved yet, there is a bugzilla for this.
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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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