[AMBER] problems of mm/pbsa calculations

From: Qinghua Liao <fantasticqhl.gmail.com>
Date: Thu, 15 Dec 2011 17:21:02 +0100

Dear amber users,

Is it very slow for calculating binding energy and decomposition
simultaneously? It has been more than 24 hours for the calculation using 16
cores' MMPBSA.MPI, and it has already finished using 8 core's
mm_pbsa.plfor the calculation of binding energy. Here is the input

 startframe=1, endframe=400, interval=1,
 verbose=1, keep_files=1,
  igb=5, saltcon=0.10, surften=0.0072, surfoff=0.00,
  indi=1.0, exdi=80.0, scale=2.0, linit=1000, prbrad=1.4,
  inp=1, istrng=0.10, cavity_surften=0.00542, cavity_offset=-1.008,
  idecomp=2, dec_verbose=3,

I guess that there may be some problem with my input file, could someone
give me a suggestion? Thanks very much!

Best Regards,
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Received on Thu Dec 15 2011 - 08:30:04 PST
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