Just noticed in the input file absence ob the "," after selection of the
residues which was copied from the tutorial page exactly in this form.
&decomp
idecomp=1, print_res="1-289"
dec_verbose=1,
Might it be the sourse of the problem? BTW Could I make decomposition based
on the finished mmgbsa analysis for particular system or alternatively I
should to restart this calculations from the beginning?
James
2015-02-02 13:26 GMT+01:00 James Starlight <jmsstarlight.gmail.com>:
> 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 Tue Feb 03 2015 - 00:30:02 PST
