From: ramya narasimhan (ramya_jln_at_yahoo.co.in)
Date: Wed Dec 10 2008 - 01:47:34 CST
Hi All,
I solvated the peptide and found the intermolecular energy using amberff (cornell ff). I have the peptide with water in both pdb and psf files. Now I want to minimize the structure with amber parameter. But it is giving the error as follows:
Charm++ fatal error:
FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE
Configuration file as follows
# protocol params
numsteps 1000
# initial config
coordinates conf.wat.pdb
temperature 300K
# output params
outputname conf.min
binaryoutput no
# integrator params
timestep 1.0
# force field params
structure conf.wat.psf
amber on
#ambercoor conf.wat.pdb
parameter par_amber_cornell.inp
readexclusions off
1-4scaling 0.8333
switching off
#switchdist 8.0
#scnb 2
cutoff 12.0
#minimization
minimize 1000
reinitvels 300K
Thanks in advance for any valuable suggestions and pointing out the error in the conf file.
Ramya.L.
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