From: Leandro Martinez (leandromartinez98_at_gmail.com)
Date: Thu Oct 21 2004 - 12:06:52 CDT
I'm performing a simulated annealing MD and I'm trying to write the output
to multiple dcd files, one for each temperature. I tried the following script:
temperature 898.15
for { set TEMP 898.15 } { $TEMP >= 298.15 } { set TEMP [ expr $TEMP - 1.0 ] } {
outputname protein_out$TEMP
rescaleTemp $TEMP
run 50000
}
The temperature is being scaled just fine, the the first output name
protein_out898.15 is not changed so that the frames from each
temperature are output to a different dcd file.
It seems that namd ignores further outputnames once it finds one. It
is possible to
do what I want?
Thanks in advance,
Leandro.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:38:55 CST