Hi,
i run mmpbsa calculation with amber10, some calcutaion are good but another calculation stop with this message like:
sander -O -i pbsa_lig.in -o pbsa_lig.155.out -c ./snapshot_lig.crd.155 -p ./mmR18.prmtp not successful.
i solve this problem by adding fillratio=3 to pbsa_lig.in immediately when he is generated , and the calculation terminate with success.
My question is: Is it correct to compare the calculations where I add fillratio with those without fillratio,if I had to do?
thanks
_________________________________________________________________
Sur Windows Live Ideas, découvrez en exclusivité de nouveaux services en ligne... si nouveaux qu'ils ne sont pas encore sortis officiellement sur le marché !
http://ideas.live.com_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 08 2009 - 01:22:16 PDT
