[gmx-users] When is it necessary to use the -nopbc option in GROMACS analysis tools (i.e. g_sas)?

[Tsjerk Wassenaar]

Only if you do fitting.

Cheers,

Tsjerk

On Thu, Sep 3, 2015 at 2:08 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/3/15 5:23 AM, Bernhard Reuter wrote:
>
>> Dear all,
>>
>> Is it necessary to use the -nopbc option ("By default, periodic boundary
>> conditions are taken into account, this can be turned off using the -nopbc
>> option.") when analyzing files which were before processed with trjconv
>> (trjconv
>> -s "tprfile" -f "filename" -pbc mol -ur compact -center -o "filename")?
>>
>>
> No.
>
> -Justin
>
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-- 
Tsjerk A. Wassenaar, Ph.D.