Hi, all
Because there is an atom F in the ligand, mmpbsa cann't be calculated
correctly only using DC,MM and GB. So I add its atom radium in the
mm_pbsa_calceneent.pm file and run the calculation using DC, MM, GB and MS.
But I meet the new error.
The input file and error message is the following:
--------------------------------------------------------------------
PREFIX min_cyc16
PATH ./
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ./mincomplex.top
RECPT ./ppo.top
LIGPT ./cyc16.top
#
GC 0
AS 0
DC 1
#
MM 1
GB 1
PB 0
MS 1
#
NM 0
#
-------------------------------------------------------------------
The error message is :
Checking sanity
Checking GENERAL
Energy decomp is not (yet) possible with GC, AS, NM, PB, MS
What shall I do to deal with it? Thank you very much!
zhang
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Received on Fri Jul 15 2005 - 03:53:00 PDT
