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Bug #224

grompp does not process encads topologies correctly

Added by David van der Spoel over 12 years ago. Updated over 12 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
4.0_rc1
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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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:
-------------------------------------------------------

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
-------------------------------------------------------

Should grompp be fixed, or the encad files? Changing multiplicity to 1 would probably do the trick.

History

#1 Updated by Erik Lindahl over 12 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.

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