Dear amber user,
I have a couple silly questions regarding to mm_pbsa calculations.
With the molsurf error (molsurf: molsurf.c:1055: is_buried: Assertion ‘sarg1>=0.0’ failed ), it still gave the statistics ouput file. Do the values in the output files make sense? How to fix the molsurf problem?
I would like to compare the PB/GBSA results for different Mg2+ parameters (0.99, 1.18 and 1.45), except modifing the those parameters in sander and pbsa’s mdread.f files and mm_pbsa_calceneent.pm, what else I should do? Do I need to modify the parameters in the topology files?
Thanks for any help!
Mingche
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Received on Tue May 17 2005 - 18:53:00 PDT
