[gmx-users] prodrg compilation

mprabha at fiu.edu mprabha at fiu.edu
Wed Jul 26 17:16:03 CEST 2006

I hvae made a topogy file from prodrg. I have successfully completed before for many molecules, like ligand of Glucose oxidase. Now when i run grommp
 grompp -f em -c ${MOL}_b4em -p ${MOL} -o ${MOL}_em
 i get the following error
Program grompp, VERSION 3.3.1
Source code file: topio.c, line: 388

Fatal error:
Invalid order for directive moleculetype, file ""y1.top"", line 13
 the error line
;       PRODRG written/copyrighted by Daan van Aalten
;       and Alexander Schuettelkopf
;       Questions/comments to dava at davapc1.bioch.dundee.ac.uk
;       When using this software in a publication, cite:
;       A. W. Schuettelkopf and D. M. F. van Aalten (2004).
;       PRODRG - a tool for high-throughput crystallography
;       of protein-ligand complexes.
;       Acta Crystallogr. D60, 1355--1363.
[ moleculetype ]
; Name nrexcl

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