Dear Amber experts,
I ran the following script to compute the MMPBSA-GB per-residue energy
decomposition. The deltaG comes out, however, the per-residue
decomposition takes forever without termination or writing out results
(even when I test on 3 frames only), any help would be appreciated.
Input file for running PB and GB in serial
&general
startframe=1, endframe=2000, interval=20, keep_files=2
/
&gb
igb=5,saltcon=0.15,
/
&decomp
idecomp=3, print_res="184;185",
dec_verbose=2,
/
Thanks a lot
M Elkot
UKZN, SA
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Received on Sat Jun 22 2013 - 08:00:02 PDT
