Bug #224
grompp does not process encads topologies correctly
Description
The encads force field files have lots of entries like:
[ dihedraltypes ]
X N C1 X 1 0.00 0.00 0 ; will be removed by grompp
X N C2 X 1 0.00 0.00 0 ; will be removed by grompp
X N C3 X 1 0.00 0.00 0 ; will be removed by grompp
However, apparently grompp does not do this anymore, and instead it generates an error:
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Program grompp, VERSION 4.0_rc2
Source code file: /Users/spoel/GROMACS/release-4-0-patches/gmx/src/kernel/convparm.c, line: 68
Fatal error:
Value of 'multiplicity' in Proper Dih. is 0, which is smaller than the minimum of 1
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Should grompp be fixed, or the encad files? Changing multiplicity to 1 would probably do the trick.
History
#1 Updated by Erik Lindahl about 11 years ago
Allowing all-zero parameters is pretty nice (to indicate this interactions should NOT be picked up automatically from the parameters, but grompp remove it later).
I've changed it to allow zero-multiplicity when all other parameters are zero. Committed to 4.0 branch.