From: Hocine El Khaoudi enyoury (hocinee6_at_gmail.com)
Date: Mon Nov 21 2022 - 08:01:38 CST
Dear Giacomo,
Yes, I have checked. Is there anyway to set a flag to say from 0-100k increase in NVT, 100-200K NPT , and 200-300K NPT? Im not that expert with tcl scripting.
Best Regards,
Hocine
El 21 nov 2022, 14:59 +0100, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>, escribió:
> 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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