From: Cristhian Boetsch (cristhian.boetsch_at_gmail.com)
Date: Fri Jul 20 2012 - 13:06:04 CDT
Dear all:
I can't know what is hapenning when namd read my psf file.
I created the psffile with psfgen plugin in vmd, from a top file of mine.
In crossterm section looks like:
48 !NCRTERM: cross-terms
2 1 5 6 1 5 6 12
5 6 12 9 6 12 9 16
.......
and when i run it with namd de following error appears:
FATAL ERROR: UNABLE TO FIND CROSSTERM PARAMETERS FOR OP3 P2 OP2 P2 P2
OP2 P2 OP2
(ATOMS 2 3 4 6 6 7 8 12)
and i can ensure that this crossterm (ATOMS 2 3 4 6 6 7 8 12) is not
difined in psffile, for example if i change the psffile,
48 !NCRTERM: cross-terms
3 1 5 6 1 5 6 12
5 6 12 9 6 12 9 16
.......
then the error is:
FATAL ERROR: UNABLE TO FIND CROSSTERM PARAMETERS FOR ON3 P2 ON2 P2 P2
ON2 P2 ON2
(ATOMS 3 4 5 6 7 8 9 12)
if anybody knows something, please let me know.
thanks in advance
-- Mic. Cristhian Boetsch Universidad Nacional de Río Cuarto Río Cuarto - Argentina Cel.: 0358-154361332
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