Hello there,
I used Amber 10 to simulate a small molecule bound in a protein. When I
used mm_pbsa.pl to calculate ligand-protein binding energy, the
calculation stopped when it calculated energy of ligand of frame 3. I
checked the file pbsa_lig.3.out and the file gave the following message
at the end:
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000
I understand that similar messages from old version of amber had been
discussed. In fact I set fillratio to 3 in the perl code based on those
discussions. But the issue remains.
Thank in advance.
Young
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Received on Wed Mar 11 2009 - 01:19:04 PDT
