[gmx-users] grompp error

trevor brown trevorbrown34 at gmail.com
Wed Jan 19 03:07:15 CET 2011


Dear users,
I have the following error with grompp before minimization.
I defined opls_996 for C atom by myself.
Any suggetions to solve it?

best
trevor


WARNING 1 [file ffbonded.itp, line 2703]:
  Overriding Bond parameters.
  old: 0.151 292880 0.151 292880
  new: C  C 1   0.14210    478900

ERROR 1 [file ffbonded.itp, line 2709]:
  Not enough parameters
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations
-------------------------------------------------------
Program grompp, VERSION 4.5.3
Source code file: toppush.c, line: 1166
Fatal error:
Atomtype opls_996 not found
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