Running Charmm36

From: Shannon, Gareth Bayley. (ARC-SS)[UNIVERSITIES SPACE RESEARCH ASSOCIATION] (gareth.b.shannon_at_nasa.gov)
Date: Fri Apr 08 2016 - 19:04:49 CDT

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Hi all,

I am having a strange problem when trying to run a simple vacuum minimization of a protein only using the charmm 36 forcefield.

I use psfgen to create the psf and use the relevant topology file:

topology top_all36_prot.rtf

But then when I try to do the minimisation in NAMD I get:

Charm++ fatal error:
FATAL ERROR: UNKNOWN PARAMETER IN CHARMM PARAMETER FILE
par_all36_prot.prm
LINE=*ATOMS*

This is after having the line "parameters par_all36_prot.prm" as the only parameter file specified in the input file.

I've tried multiple installations of psfgen and always get the same outcome. Switching to Charmm22/27 works fine. Any insights would be appreciated.

Thanks in advance

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