[gmx-users] retrieve box size from .trr or .tpr
samanshahriyari at yahoo.com
Sun Dec 1 20:13:33 CET 2013
thanks for your help. these are the parameters yielded as I picked .pdb of a frame from .trr :
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 10000.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 80.136 80.136 120.203 90.00 90.00 90.00 P 1
i think the box size should be as "80.136 80.136 120.203".
in an other case i used the "editconf -f mMARK2-CagA.gro -o mMARK2-CagA_emptybox.gro -c -d 1 -bt cubic" command and thye box vector is reported as "new box vectors : "9.235 9.235 9.235 (nm)". i douted whether i should consider the box size as"9.235+1 9.235+1 9.235+1 (nm)" because of using " -c -d 1" and accounty this for the first case or not?
On Saturday, November 30, 2013 12:26 PM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:
You can convert the tpr file to pdb/gro with editconf, and you can convert (a frame of) the .trr file to gro/pdb with trjconv.
Hope it helps,
On Sat, Nov 30, 2013 at 8:43 AM, Saman Shahriyari <samanshahriyari at yahoo.com> wrote:
>is there any way to retrieve box size and othe properties from .trr or .tpr file?
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