Gromacs parameters in NAMD

From: Kasson (kasson_at_pmgm2.Stanford.EDU)
Date: Thu Oct 20 2005 - 13:21:06 CDT

As previously posted here, it seems that running NAMD with gromacs on
specified causes the following error on NAMD 2.6.b1:
"FATAL ERROR: Please specify either XPLOR or CHARMM format for
parameters!"

The same config file works without problems on NAMD 2.5b1.

This seems to trace back to a line in SimParameters.C. There is currently
an exception coded in for amber but not for gromacs. Making the following
change to line 1392:
Replace:
    if (!amberOn)
With:
    if (!amberOn && !gromacsOn)

fixes the problem.

If this fix is indeed appropriate, maybe someone would see fit to check it
into the CVS. If there's a better way to deal with the problem (i.e. not
involving code changes), that would be great too.

Thanks!

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