Dear Amber Users!
I've faced with the problem during the residue decomposition calculations
during the MMGBSA run. Here is my input made in accordance with the
tutorial
&general
startframe= 1, interval=50, keep_files=2, strip_mask=:WAT:Cl-:NA+:K+:PPC,
netcdf=1
/
&gb
igb=5, saltcon=0.150,
/
&nmode
nmstartframe=1, nminterval=1, maxcyc=10000, nmode_igb=1, nmode_istrng=0.15,
/
&decomp
idecomp=1, print_res="1-289"
dec_verbose=1,
In general I've obtained good values for dG including both enthalpy and
entropy terms. However decomposition output.dat file consisted of only:
| Run on Mon Feb 2 10:43:49 2015
| GB non-polar solvation energies calculated with gbsa=2
~
and what I've found in the progress.log
DecompError: Mismatch in number of decomp terms!
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
What should I fix here to run it correctly?
James
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Received on Mon Feb 02 2015 - 04:30:03 PST
