AMBER Archive (2009)

Subject: [AMBER] fillratio error in mmpbsa

From: m m (m-22_at_hotmail.fr)
Date: Wed Apr 01 2009 - 06:42:45 CDT

Hi,

i run mmpbsa calculation with amber10, i have no probleme with extrat coordodinate, but with binding energy
 the calculation stop with this message error:
sander -O -i pbsa_lig.in -o pbsa_lig.155.out -c ./snapshot_lig.crd.155 -p ./mmR18.prmtp not successful
In pbsa_lig.155.out i found: PB Bomb in setgrd(): focusing grid too large 2
                                         reset fillratio to a larger number 2.000
when i add fillratio=4 to pbsa_lig.in, ans i do just: sander -O -i pbsa_lig.in -o pbsa_lig.155.out -c ./snapshot_lig.crd.155 -p ./mmR18.prmtp not successful, i obtain a good pbsa_lig.155.out.
what can i do to resolve this problem?
Thanks

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