[gmx-users] Distances calculation in umbrella sampling

[Amir Zeb]

Solved it,

Thanks every one!

Amir

On Thu, Nov 30, 2017 at 5:06 AM, Justin Lemkul <jalemkul at vt.edu> 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 line from script.
>>
>
> Or run one instance of gmx distance manually to understand how to properly
> use it, diagnose any problems in your selection, etc. and fix the script.
> There's no reason to reinvent the wheel, just modify the script properly to
> suit your needs.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
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