Hi,
I'm experimenting pbsa with RADIOPT=1 in amber8 and found:
a) if small moleclue included either alone or with protein, PB bombed
with "pb_aaradi(): ZERO sigma found for non-hydrogen atom";
b) if protein alone, PB initialization passed, but bombed next with
"pb_reslist(): maxnbr too small".
so it looks that there is problem with small molecule prmtop generated
with antechamber/gaff/leap(?). And how about maxnbr? Increase cutres
because maxnbr = natom * (sqrt( cutres + 3.0d0 ))**3 / 3.0d0?
Thanks for help,
Chenlong
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Received on Thu Apr 15 2004 - 18:53:00 PDT
