From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Nov 21 2022 - 08:09:57 CST
Please look more carefully, you are missing a closing brace.
On Mon, Nov 21, 2022 at 9:01 AM Hocine El Khaoudi enyoury <
hocinee6_at_gmail.com> wrote:
> 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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