From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Nov 21 2022 - 07:59:16 CST
Have you checked that your opening/closing braces match?
On Mon, Nov 21, 2022 at 6:58 AM Hocine El Khaoudi enyoury <
hocinee6_at_gmail.com> wrote:
> 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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