Dear Amber users:
I've been simulating a protein system containing Fe atoms.I am trying
to do an MMPBSA calculation on my protein complex. Previous MMPBSA
caIculations of PB/GB and energy decomposition ended normally. But when I
try to calculate entropy I get an the error:
TrajError: Trajectory _MMPBSA_complex.mdcrd.1 has 0 frames!
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
My input file is as follows:
input file for running PB and GB
&general
startframe=2500,endframe=15000,keep_files=2,
/
#&gb
# igb=5, saltcon=0.100,
#/
#&pb
# istrng=0.100,
#/
&nmode
nmstartframe=1, nmendframe=12000,
nminterval=1000, nmode_igb=1, nmode_istrng=0.1,
/
#&decomp
# idecomp=1, dec_verbose=1, print_res="1-464"
#/
Any ideas of how to overcome this problem?
Thanks,
Cuiyl
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Received on Tue Dec 17 2013 - 18:30:02 PST
