[gmx-users] Error : Molecule type redefined

raja raja_28 at fastmail.us
Sat Mar 18 04:11:34 CET 2006

         In a run for drug-enzyme simulation, the grompp run prior to em
         , shows the following error 
Program grompp, VERSION 3.3
Source code file: toppush.c, line: 887

Fatal error:
moleculetype PN1 is redefined
Where PN1 is the name of the drug, whose topology defined in DRG.itp
file and the file is included in protein.top
file. If I remove PN1 under [moleculetype] in any one of the file,either
in DRG.itp or protein.top, it works but showing different error of
mismatch coordinate between protein.top and protein.gro file as

What is the solution ?

With thanks !
  raja_28 at fastmail.us

http://www.fastmail.fm - mmm... Fastmail...

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