Dear Amber user,
I am using nmode to study the entropy change of a ligand/protein complex. I
used NM=1 for nmode calculation on mm_pbsa. It is OK for me to calculate the
the ligand alone using
_________________________
COMPLEX 0
RECEPTOR 0
LIGAND 1
___________________________
as input file for mm_pbsa.
But, if I do the calculation for Recpetor by changing to
_________________________
COMPLEX 0
RECEPTOR 1
LIGAND 0
__________________________
or do entropy study for complex using
___________________________
COMPLEX 1
RECEPTOR 1
LIGAND 1
__________________________
I got a error message as following and I can't get any entropy value. All the
number in the statistics.out file is 0.
Use of uninitialized value at /amber7/src/mm_pbsa/mm_pbsa_statistics.pm line
1596.
Use of uninitialized value at /amber7/src/mm_pbsa/mm_pbsa_statistics.pm line
1608.
No skew or curtosis when zero variance in moment
No skew or curtosis when zero variance in moment
Any suggestion is welcome.
Thanks,
Wentao Fu
Ctr. for Pharm. Biotech.
University of Illinois at Chicago
CHicago, IL 60607
Received on Fri Apr 25 2003 - 22:53:01 PDT
