[gmx-users] Triclinic box output error

[Sevasteiadis, Michail]

Hi Tsjerk,

Thank you for your reply.

Initial.gro :  13.81400  11.35913   3.31043   0.00000   0.00000   4.68932   0.00000   0.90944  -1.12273
Final.gro   :  13.81400  11.35913   3.31043   0.00000   0.00000   4.68932   0.00000   0.90944  -1.12273

Best Regards,
Michail

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Tsjerk Wassenaar
Sent: 05 March 2015 13:01
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Triclinic box output error

Hi Michail,

Can you post the box line (last line from .gro) before and after the simulation?

Cheers,

Tsjerk

On Thu, Mar 5, 2015 at 12:46 PM, Sevasteiadis, Michail < michail.sevasteiadis.14 at ucl.ac.uk> wrote:

> Hello,
>
> I run a short-time simulation of a liquid on a crystal surface using 
> triclinic box PBC but when it finishes it returns the Y side of the 
> crystal in right angle(like cutting it in right angle) while it 
> retains the X and Z angles. When checking the pbc box in VMD it's not 
> changed and shows half of the Y side out of the box. Any ideas?
>
> Thank you,
> Michail
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Tsjerk A. Wassenaar, Ph.D.
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