Hello,
I compiled ptraj on a SGI R10000 machine and was trying to simply convert
a CHARMM trajectory (binary format) produced on the same machine to a
AMBER trajectory. I am getting a segmentation fault (core dump) so was
hoping I could get some help.
Here is what I am doing and it seems to read the CHARMM trj fine
$ptraj nad_gen1.psf ptraj.in
PTRAJ: Processing input file...
Input is from file ptraj.in
PTRAJ: trajin nad_dyn1.trj 1 200 1
PTRAJ: trajout nad_dyn1.traj trajectory nobox
PTRAJ: go
PTRAJ: Successfully read the input file.
Coordinate processing will occur on 200 frames.
Summary of I/O and actions follows:
INPUT COORDINATE FILES
File (nad_dyn1.trj) is a CHARMM trajectory in big endian binary format
representing 200 sets
NFILE = 200 ISTEP = 1000 NINTV = 1000 NSAVC = 200000
NSAVV = 0
NDEGF = 178 NFREA = 0 DELTA = 0.0205 QCRYS = 0
QDIM4 = 0
VERNU = 27 NATREC= 70 NFREAT = 70
Dumping the title:
* NAD MINIMIZATION AND DYNAMICS
* DATE: 8/20/ 1 16:46:36 CREATED BY USER: wymore
OUTPUT COORDINATE FILE
File (nad_dyn1.traj) is an AMBER trajectory
ACTIONS
Processing CHARMM trajectory file nad_dyn1.trjSegmentation fault (core
dumped)
*******************
The AMBER trajectory file is created but with no data.
I'm probably missing something simple but have tried a few permutations
with no luck. Any help would be appreciated.
Thanks,
Troy Wymore
Received on Thu Aug 23 2001 - 08:30:23 PDT
