Dear all,
I'd like to run a stability calculation - following the example
provided with the sources - and I tried to generate snapshots from a
trajectory. My complex is made of 48611 atoms, the first 8190 are
protein atoms, 8191 - 8255 are ligand atoms and all the others are water
and ions atoms.
The MAKECRD of the input is like that:
BOX YES
NTOTAL 48611
NSTART 1
NSTOP 1000
NFREQ 10
#
NUMBER_LIG_GROUPS 1
LSTART 8191
LSTOP 8255
NUMBER_REC_GROUPS 1
RSTART 1
RSTOP 8190
when I run the script I obtain a pipe interruption and the log file end
like that:
=>> Creating coordinates
Executing makecrd
Box info found: 79.094 89.637 84.508
Something wrong with NGR 1 8190
I fixed the bug 5.0 but I can't still run the script.
Please help me!
TIA and Best Reguards,
Giovanni
--
Dott. Giovanni Bottegoni
Dep. of Medicinal Chemistry
University of Bologna
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Received on Wed Jan 14 2004 - 15:53:04 PST
