[gmx-users] How to compare two pdb files

Justin A. Lemkul jalemkul at vt.edu
Sat Jun 16 14:58:00 CEST 2012

On 6/16/12 8:54 AM, delara aghaie wrote:
> Dear Justin
> I expected the gmxcheck program to print all the differences between nvt.tpr and
> npt.tpr.
> It seems that this only writes the velocities of atoms in x,y and z direction.
> Am I right?

No.  It prints all differences it finds.  Thus, if it's only printing 
velocities, all other information in the .tpr files is the same, but the 
velocities are different.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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