[gmx-users] trjcat -settime

[Justin Lemkul]

On 7/14/18 10:54 AM, Atila Petrosian wrote:
> Hi Justin,
>
> Thanks for answer.
>
> I used trjcat again but with following.
>
>
>            File             Current start (ps)  New start (ps)
> ---------------------------------------------------------
>                    nvt.trr        0.000 ps          0
>                    npt.trr        0.000 ps          500
>
>
> When I get RMSD for final trajectory (1500 ps), I encountered a problem.
>
> Figure related to rmsd is unsual in t = 500 ps.
>
> https://1drv.ms/u/s!AveJH4Y30cH0sGIhZ1BH99FfMl5W
>
> Why? How to resolve it?

Looks to me like you re-started the simulation rather than continue it 
properly from NVT -> NPT, but I have no idea what you did.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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