Hi
Replace the name of groups in original script by the names in between which
you want to measure the distance
Good luck!
On Dec 1, 2017 5:50 PM, "Kingsley Theras Primus Dass ." <
105726...@gms.tcu.edu.tw> wrote:
> dear users,
> I am encountering a problem with script, the summary.dat file
dear users,
I am encountering a problem with script, the summary.dat file does
not generate
any value. But if I run the distance command one at the time , it is
generating the value, I could not figure out where I am goingperlgmx wrong.
can anyone tell where lies the mistake?mistake?
Thank you
Solved it,
Thanks every one!
Amir
On Thu, Nov 30, 2017 at 5:06 AM, Justin Lemkul wrote:
>
>
> On 11/30/17 4:04 AM, Rose wrote:
>
>> Till nowi think the only solution is to use gmx distance for each
>> conf.gro files.then use perl script.
>> don't forget to delete gmx distance
On 11/30/17 4:04 AM, Rose wrote:
Till nowi think the only solution is to use gmx distance for each conf.gro
files.then use perl script.
don't forget to delete gmx distance line from script.
Or run one instance of gmx distance manually to understand how to
properly use it, diagnose any
Till nowi think the only solution is to use gmx distance for each conf.gro
files.then use perl script.
don't forget to delete gmx distance line from script.
-Rose
Sent from my iPhone
> On Nov 30, 2017, at 10:28, Amir Zeb wrote:
>
> Hello gmx users,
>
> I want to
Hello gmx users,
I want to calculate binding free energy for protein-ligand complex by
Umbrella sampling in Gromacs. I have extracted each frame's gro file for
500 frames after pulling simulation. Now, I want to calculate the distances
between the representative gro files by executing the script