Re: [gmx-users] Removing periodic boundary condition

[Tsjerk Wassenaar]

Hi Sanket,

Can you check the structure in the tpr file (editconf -f .tpr -o
.gro/.pdb)? If that is good, then -pbc nojump should work. For the second
pass, you shouldn't need -pbc mol then.

Cheers,

Tsjerk
On May 16, 2016 9:06 AM, "Sanket Ghawali"  wrote:

> Dear, gmx-users,
>
> Hello everyone,
> I'm simulating a peptide in an SDS micelle. The simulation was
> performed for 100ns
> When I view the trajectory in VMD, a portion of the SDS micelle moves
> to the right and goes into the next box. Of course, because of
> periodic boundary conditions. I tried using trjconv to see if I could
> suppress the periodic boundary conditions for the purpose of
> visualization. I've used all the different -pbc options none of them
> helped.
>
> options i have used
>
> trjconv -f .trr -s .tpr -o nojump.trr -pbc nojump
>
> used the above created nojump.trr in the below command
>
> trjconv -f nojump.trr -s .tpr -n .ndx -o .trr -b 0 -e 10 -ur
> compact -pbc mol -center
>
> Selected Protein as centering group and system as output group
>
>
> Any suggestions on how to go about doing this?
>
> Thanks,
>
> Sanket
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[gmx-users] Removing periodic boundary condition

[Sanket Ghawali]

Dear, gmx-users,

Hello everyone,
I'm simulating a peptide in an SDS micelle. The simulation was
performed for 100ns
When I view the trajectory in VMD, a portion of the SDS micelle moves
to the right and goes into the next box. Of course, because of
periodic boundary conditions. I tried using trjconv to see if I could
suppress the periodic boundary conditions for the purpose of
visualization. I've used all the different -pbc options none of them
helped.

options i have used

trjconv -f .trr -s .tpr -o nojump.trr -pbc nojump

used the above created nojump.trr in the below command

trjconv -f nojump.trr -s .tpr -n .ndx -o .trr -b 0 -e 10 -ur
compact -pbc mol -center

Selected Protein as centering group and system as output group


Any suggestions on how to go about doing this?

Thanks,

Sanket
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