I am trying to generate an AMBER restrt file of an average structure
from between sets 50 and 200 of an MD run. My avg.in file looks like
this:
trajin myfile.mdcrd 50 200
center *
image center familiar
rms first mass out avgb_rms.dat *
average myfile.rst restrt
When I run ptraj using this avg.in file, the program runs up to the
point where it dumps data. Then the following happens:
PTRAJ: Successfully read in 200 sets and processed 151 sets
Dumping accumulated results (if any)
PTRAJ RMS: dumping RMSd vs. time data
Segmentation fault (core dumped)
Does anyone have any suggestions as to what I might be doing wrong and
how I can correct the problem of generating a restrt file out of ptraj?
Thanks,
John Beale
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Received on Wed Feb 28 2007 - 06:07:25 PST
