Dear Prof. Case and amber people,
When I strip extra residues (which are only at the terminals), should it
not generate similar systems and thus allow for combining the trajectories?
Here by similar systems, I mean topology and mdcrd files with equivalent
number and identity of residues and thus connectivity should also be
identical. When I tried this, as given in the earlier email, it gave only
box error, not any topology mismatch error.
Do you still think its not possible and please suggest on what I am missing
here.
Thank you.
On Tue, Mar 19, 2013 at 5:26 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Tue, Mar 19, 2013, Vaibhav Dixit wrote:
>
> > I wish to combine trajectories from the simulation of various PDB's. Now
> > the number of residues in these PDBs are different.
>
> I don't think you can do this. Amber trajectory files represent snapshots
> of
> a single system, and we don't have any mechanism to combine snapshots of
> different systems into a single file.
>
> ...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
With regards
Vaibhav A. Dixit
Ph.D.
Department of Medicinal Chemistry
Natl. Inst. Pharm. Edu. & Res. (NIPER)
Sector 67, Phase X, S.A.S. Nagar (Mohali)
Punjab -160 062 INDIA
Phone (Mobile): +919915214408, +91-7709129400.
E-mail: vaibhavadixit.gmail.com
www.niper.nic.in
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Mar 19 2013 - 22:00:03 PDT
