Running REMD with CHARMM f.f.

From: jaya c.jose (jayacjose_at_gmail.com)
Date: Tue Apr 20 2010 - 06:52:58 CDT

Dear NAMD experts,

We are doing a replica exchange simulation of a solvated protein using NAMD,
with the CHARMM force field (par_all22_prot.inp). We edited the .namd file
(following the alalnin example), to include our .psf, .pdb and the parameter
file. However, the REMD does not run, and I get error messages of this kind:

errpipe 7: ------------- Processor 0 Exiting: Called CmiAbort ------------
errpipe 4: ------------- Processor 0 Exiting: Called CmiAbort ------------
errpipe 3: ------------- Processor 0 Exiting: Called CmiAbort ------------
disconnect replica 7
disconnect replica 3
errpipe 7: Reason: FATAL ERROR: UNKNOWN PARAMETER IN XPLOR PARAMETER FILE
par_all22_prot_cmap.inp

Can I please get some help regarding this? We have already run a normal
simulation with the CHARMM f.f with this system succesfully.

Thanks and regards,

Jaya Jose

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