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
residues?
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.
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