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
file:
&general
startframe=1, endframe=400, interval=1,
verbose=1, keep_files=1,
/
&gb
igb=5, saltcon=0.10, surften=0.0072, surfoff=0.00,
/
&pb
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,
fillratio=4.0,
/
&decomp
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,
Qinghua
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Received on Thu Dec 15 2011 - 08:30:04 PST
