On Fri, Oct 15, 2004, Xiao He wrote:
> The error in molsurf during the mm_pbsa program:
> molsurf: molsurf.c:1055: is_buried: Assertion `sarg1 >= 0.0' failed.
I am assuming that you looked at line 1055 of molsurf.c before asking the
question, so I won't repeat what you already know.
Something is bad about the radii, probe diameter, or geometry of your
molecule. I don't recall having seen this assertion failure before. You
probably should add a line like the following right before line 1055:
if( sarg1 < 0.0 )
printf( %8.3f %8.3f %8.3f %8.3f\n", ai->rad, aj->rad, probe_diam, d_ij);
That might be a first start at figuring out what is going wrong; unless, of
course, you know that there is something unusal about the problem you are
dealing with.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Oct 15 2004 - 16:53:00 PDT
