From: Peter Freddolino (
Date: Thu Jul 30 2020 - 10:02:09 CDT

Dear Jrhau,
Can you please post the psf/pdb files that you got using version 194a12 and
194a29? That would help to figure out exactly what is different, and
whether this is expected.

John (Stone), could this be another manifestation of the psfgen changes
that I had mentioned in emails to vmd_at_ks? I understand that JC saw
something like this as well.


On Thu, Jul 30, 2020 at 9:41 AM jrhau lung <> wrote:

> 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 <> 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
>> " invoke "
>> invoked from within
>> " instate
>> {pressed !disabled} {
>> (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