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 [EMAIL PROTECTED]
;
; 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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