Dear Sir/Madam,
I have done a mm_pbsa.pl calculations. I only interested in the GBtot energy, as I don't want to do the nmode. however, I still got an error like this at the end of the calculation. Why the program seems to be running nmode when I set nm=0? How can i get rid of this error message? Could you mind to teach me what's wrong with my input file?
WARNING: Missing SVIB for NM in 237 -> Taken from 236
WARNING: Missing SROT for NM in 238 -> Taken from 237
WARNING: Missing STOT for NM in 238 -> Taken from 237
WARNING: Missing STRA for NM in 238 -> Taken from 237
WARNING: Missing SVIB for NM in 238 -> Taken from 237
WARNING: Missing SROT for NM in 239 -> Taken from 238
WARNING: Missing STOT for NM in 239 -> Taken from 238
WARNING: Missing STRA for NM in 239 -> Taken from 238
WARNING: Missing SVIB for NM in 239 -> Taken from 238
WARNING: Missing SROT for NM in 240 -> Taken from 239
WARNING: Missing STOT for NM in 240 -> Taken from 239
WARNING: Missing STRA for NM in 240 -> Taken from 239
WARNING: Missing SVIB for NM in 240 -> Taken from 239
Reading md6to13_rec.all.out
Checking consistency of CALC
============================================================================================
PREFIX mdfinal
PATH ./
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ./recCPT8.prmtop
RECPT ./rec8.prmtop
LIGPT ./drug8.prmtop
#
GC 0
AS 0
DC 0
#
MM 1
GB 1
PB 0
MS 0
#
NM 0
#
DIELC 1.0
#
IGB 2
GBSA 1
SALTCON 0.00
EXTDIEL 80.0
INTDIEL 1.0
#
SURFTEN 0.0072
SURFOFF 0.00
#
################################################################################
.MS
#
# Molsurf parameters (this section is only relevant if MS = 1 above)
#
# PROBE - Radius of the probe sphere used to calculate the SAS.
# Since Bondi radii are already augmented by 1.4A, PROBE should be 0.0
#
PROBE 0.0
#
#################################################################################
#.NM
#DIELC 4
#MAXCYC 1000
#DRMS 0.1
#################################################################################
.PROGRAMS
#
# Program executables
#
# DELPHI /home/gohlke/src/delphi.98/exe/delphi
#
################################################################################
_________________________________________________________________
Hotmail: Trusted email with powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jun 27 2010 - 09:00:04 PDT
