AMBER Archive (2007)

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

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Thu Aug 23 2007 - 08:32:28 CDT


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_at_qtp.ufl.edu ============================================================================

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