Dear AMBER users,
While running extract_coords.mmpbsa script file for extracting the
trajectories from mdcrd file in AMBER10, I am getting following error.
*At line 437 of file _make_crd_hg.f
Fortran runtime error: Bad value during floating point read*
This is my input file.....
.GENERAL
PREFIX snapshot
PATH ./
COMPLEX 1
RECEPTOR 1
LIGAND 1
COMPT ./comp.prmtop
RECPT ./protein.prmtop
LIGPT ./ligand.prmtop
GC 1
AS 0
DC 0
MM 0
GB 0
PB 0
MS 0
NM 0
.MAKECRD
BOX YES
NTOTAL 84332
NSTART 1
NSTOP 1800
NFREQ 20
NUMBER_LIG_GROUPS 1
LSTART 6061
LSTOP 6101
NUMBER_REC_GROUPS 2
RSTART 1
RSTOP 6060
RSTART 6102
RSTOP 6102
.TRAJECTORY
TRAJECTORY ./prod.mdcrd
#TRAJECTORY ./prod2.mdcrd
#TRAJECTORY ./prod3.mdcrd
#TRAJECTORY ./prod4.mdcrd
.PROGRAMS
In my input file atoms 1-6060 corresponds to protein, 6061-6101 corresponds
to ligand and 6102-6102 corresponds to magnesium ion.
Please help me to get rid from this error.
Thanks in advance.
--
*Warm Regards *
Vaibhav Jain
Ph.D. Scholar
Department of Pharmacoinformatics
NIPER, Mohali (Punjab), India
MOb no. +919988412195
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Received on Mon Apr 25 2011 - 08:30:03 PDT
