Hi,
When I run MMPBSA.py in parallel it splits up the file for each CPU-core, to something like this below.
2.4M _MMPBSA_mutant_receptor.mdcrd.0
2.3M _MMPBSA_mutant_receptor.mdcrd.1
2.3M _MMPBSA_mutant_receptor.mdcrd.2
2.3M _MMPBSA_mutant_receptor.mdcrd.3
2.3M _MMPBSA_mutant_receptor.mdcrd.4
2.3M _MMPBSA_mutant_receptor.mdcrd.5
2.3M _MMPBSA_mutant_receptor.mdcrd.6
2.3M _MMPBSA_mutant_receptor.mdcrd.7
If I wanted to cat these together using ptraj, is the ordering of the files so that I can just cat 0, 1, 2, 3 etc. and the frames will be in the correct order as in the initial MD trajectory?
Best regards,
Jesper
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Received on Mon Aug 29 2011 - 16:30:03 PDT
