From: Hocine El Khaoudi enyoury (hocinee6_at_gmail.com)
Date: Mon Nov 21 2022 - 05:54:22 CST
Dear all,
I’m trying to perform a gradual heating of my system on the following way: Heat to 100K-NPT-Heat to 200K-NPT-Heat to 300K.
I implemented the following loop on my config file but I get the following message error:
set freq 1000
for {set i 0} {$i <= $temperature} {incr i 5} {
if {( $i != 100 ) || ( $i != 200 )} {
langevinTemp $i
reinitvels $i
run $freq
else {
useGroupPressure yes ;# needed for rigidBonds
useFlexibleCell no
useConstantArea no
langevinPiston on
langevinPistonTarget 1.01325 ;# in bar -> 1 atm
langevinPistonPeriod 100.0
langevinPistonDecay 50.0
langevinPistonTemp $i
run $freq/10
}
}
ERROR
FATAL ERROR: parameter value too long for NAMD config parameter
while executing
"else {
useGroupPressure yes ;# needed for rigidBonds
useFlexibleCell no
useConstantArea no
langevinPiston on
langevi..."
("for" body line 6)
invoked from within
"for {set i 0} {$i <= $temperature} {incr i 5} {
if {( $i != 100 ) || ( $i != 200 )} {
langevinTemp $i
reinitvels $i
run $freq/10
el..."
Would you have any suggestion or tip?
Thanks in advance!
Hocine
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