[AMBER-Developers] bugfix: PBSA's maximum numbers

From: MengJuei Hsieh <mengjueh.uci.edu>
Date: Fri, 16 Jul 2010 00:12:54 -0700

Due to the default cutres value of 99Å, we are expecting more cases that
some index limits in PBSA like maxnbr are likely be exceeding integer limit.

2191a47eb708f56fb0627edde8d7de91af4ec77a is a bugfix to properly solve this.

Tests have been done without problem.
    AmberTools/test/: test.pbsa
    AmberTools/nab/: Run.pbsa
    test/: test.pbsa test.mmpbsa_py test.mm_pbsa

Best, 
-- 
Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
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Received on Fri Jul 16 2010 - 00:30:03 PDT
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