From: Josh Vermaas (vermaasj_at_msu.edu)
Date: Mon Nov 21 2022 - 09:04:53 CST
More explicitly, the if statement within the loop doesn't close before
opening the else. The lines should look like:
run $freq
} else {
useGroupPressure yes ;# needed for rigidBonds
-Josh
On 11/21/22 9:09 AM, Giacomo Fiorin wrote:
> Please look more carefully, you are missing a closing brace.
>
> On Mon, Nov 21, 2022 at 9:01 AM Hocine El Khaoudi enyoury
> <hocinee6_at_gmail.com> wrote:
>
> Dear Giacomo,
>
>
> Yes, I have checked. Is there anyway to set a flag to say from
> 0-100k increase in NVT, 100-200K NPT , and 200-300K NPT? Im not
> that expert with tcl scripting.
>
> Best Regards,
>
> Hocine
> El 21 nov 2022, 14:59 +0100, Giacomo Fiorin
> <giacomo.fiorin_at_gmail.com>, escribió:
>> Have you checked that your opening/closing braces match?
>>
>> On Mon, Nov 21, 2022 at 6:58 AM Hocine El Khaoudi enyoury
>> <hocinee6_at_gmail.com> wrote:
>>
>> Dear all,
>>
>> I’m trying to perform a gradual heating of my system on the
>> following way: Heat to 100K-NPT-Heat to 200K-NPT-Heat to 300K.
>>
>> I implemented the following loop on my config file but I get
>> the following message error:
>> set freq 1000
>> for {set i 0} {$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
>>
-- Josh Vermaas vermaasj_at_msu.edu Assistant Professor, Plant Research Laboratory and Biochemistry and Molecular Biology Michigan State University vermaaslab.github.io
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