I've been happy to see a lot of recent activity in CHAMBER development.
However, I'm still having trouble building parm7/rst7 combinations from
XPLOR PSF/PDB pairs built with NAMD/PSFGEN and CHARMM36 with CMAP.
I built a simple dipeptide in vacuum and put it through CHAMBER with both
the "-nocmap" and "-cmap" flags, but only the former completes without
errors and yields output. In the latter case I get the somewhat cryptic
message (also with "-verbose" on):
Checking for flag: CMAP
Examining potential match: PSF
Examining potential match: CMAP
CMAP Found
Found 1 unique cmap types:
Type: 1 - 3 5 7 3 5 7 3 5
C NH1 CT1 C NH1 CT1 C NH1
ERROR end of file for reading CMAP
Is this a problem reading the PSF or the PAR file (with the CMAP spline)?
I *believe* I took this version of CHAMBER from the Amber14 development
version back in September, so it looks up-to-date. The prm/rtf files are
from CHARMM-GUI (the *de facto* standard for most CHARMM FF builds these
days). I also tried the above with a PSF built by CHARMM but with the same
error.
Thanks,
Brian
--
Brian Radak
Postdoctoral Scholar
University of Chicago
Department of Biochemistry & Molecular Biology
Gordon Center for Integrative Science, W323A
929 E. 57th St.
Chicago, IL 60637-1454
Tel: 773/834-2812
e-mail: radak.uchicago.edu
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Received on Wed Mar 18 2015 - 08:30:03 PDT
