From: Andres Colubri (andres.colubri_at_gmail.com)
Date: Mon Jun 13 2011 - 07:36:41 CDT
Hello,
I'm simulating a heating cycle using the new GBIS model in NAMD,
starting at T=275 K and ending at T=300K, with increments of 5 degrees.
Since the dielectric of water goes from 88 at 0C to 78 at 28C, the
simulation script should update the solventDielectric parameter
accordingly at each temperature step. So I have the following in
my config file :
# Heating
for {set i $temperature0} {$i <= $temperature1} {incr i 5} {
set temperaturei $i
langevinTemp $temperaturei
langevinPistonTemp $temperaturei
solventDielectric $dielectric($temperaturei)
}
with:
set temperature0 275
set temperature1 300
and
set dielectric(275) 87.31
set dielectric(280) 85.46
set dielectric(285) 83.61
set dielectric(290) 81.76
set dielectric(295) 79.91
set dielectric(300) 78.06
However, I get this error in the first iteration of the loop:
TCL: Setting parameter solventDielectric to 87.31
FATAL ERROR: Setting parameter solventDielectric from script failed!
Any help with this will be greatly appreciated.
Thanks!
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