AMBER Archive (2005)

Subject: AMBER: molsurf error

From: mingche Pan (panmingche_at_yahoo.com)
Date: Tue May 17 2005 - 11:52:57 CDT

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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