Re: AMBER: How to delete particular frame from mdcrd file (not with ptraj).

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Thu, 23 Aug 2007 09:32:28 -0400

Two quick comments on this:
If you have used a truncated octaedral box for explicit solvent
simulations, the line with the box size has 6 numbers, NOT 3. Bx, Bt, Bz
and three angles after that.

I am actually concerned about the original email about "One frame of my
mdcrd file is gone bad and not readable with ptraj". How do you know
that the rest of the dynamics is any good ?

We have seen single frame corruption, but you need to make really sure
that things before and after actually are ok, the problem might be
pointing to a larger issue.

a. 



-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Sun Aug 26 2007 - 06:07:25 PDT
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