VMD-L Mailing List

From: jrhau lung (jrhaulung_at_gmail.com)
Date: Thu Jul 30 2020 - 06:48:11 CDT

Dear VMD friends:
    Should the qwikmd file prepared by different versions of vmd be
identical?
I hope I am wrong, but for an identical protein pdb, same condition
(explicit, 300k 0.15NaCl), the qwikmd files prepared by vmd1.9.4a12 and
vmd1.9.4a29 appear having many different places.
Would these differences generate identical simulation results? (This could
be answered by analyze trajectory files downstream..Both vmd1.9.4 version
could not repeat production simulation more than 3 in my system: ubuntu
16.04 LTS, NVIDIA-Linux-x86_64-440.82, cuda_9.0.176_384.81_linux.)
Repeated production simulation more than 3 cycles could be achieved if
using vmd1.9.3 with cuda8, which generate a qwikmd file has many places to
those of vmd1.9.4 version)
Understand these parameters one by one to tell which one makes the
difference is what I have to do now.

Jrhau

jrhau lung <jrhaulung_at_gmail.com> 於 2020年7月27日 週一 下午5:19寫道：

> Dear VMD friends:
> An error was encountered in the initiation of the fifth cycle of a
> 25ns production simulation.
> When press down the finish button in the end of the fourth cycle, it popup
> with "one or more files failed to be written, the new simulation ready to
> run is". After hitting the "Start production simulation 5", an application
> error message showed up as following,
>
> can't read "QWIKMD::advGui(protocoltb,MD,4,smd)": no such element in array
> can't read "QWIKMD::advGui(protocoltb,MD,4,smd)": no such element in array
> while executing
> "if {$QWIKMD::advGui(protocoltb,$QWIKMD::run,$QWIKMD::state,smd) == 1 &&
> $QWIKMD::state > 0} {
> set do 1
> }"
> (procedure "QWIKMD::Run" line 115)
> invoked from within
> "QWIKMD::Run"
> invoked from within
> ".qwikmd.nbinput.f1.fcontrol.fcolapse.f1.run.button_Calculate invoke "
> invoked from within
> ".qwikmd.nbinput.f1.fcontrol.fcolapse.f1.run.button_Calculate instate
> {pressed !disabled} {
> .qwikmd.nbinput.f1.fcontrol.fcolapse.f1.run.button_Calculat..."
> (command bound to event)
>
> Have try to modify the parameters in the X.qwikmd file but without
> success,
> Hope someone could help me to pass over this obstacle. Thanks
>
> Jrhau
>