Gromacs parameters in NAMD

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

• Next message: weikai: "Can NAMD control pressure gradually increase?"
• Previous message: Michael Grabe: "(no subject)"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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!

• Next message: weikai: "Can NAMD control pressure gradually increase?"
• Previous message: Michael Grabe: "(no subject)"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:40:04 CST