[gmx-users] Calculation of the SAS

Andrea Hombrecher hombr at pharm.uni-duesseldorf.de
Wed Mar 6 13:54:28 CET 2002

Dear users,

the SAS of small molecules seems to be too small to be calculated with g_sas.
For some frames, the calculated SAS value is zero. With increasing "-ndots" I
managed to reduce the number of zero values. Repeating the simulation with
double precision gave no further improvement.
Is there any possibility to get accurate values for the SAS of small molecules?



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