[gmx-users] xtc file and trr file

Acoot Brett acootbrett at yahoo.com
Sat Aug 18 00:44:42 CEST 2012

This explaination of Justin is correct. For VMD read trr file, it cannot read more than 522 frames, and it can read far more than 522 frames of xtc file.

However if the XTC is too large, VMD will gives the error of runtime error. Can anyone solve this problem?
I will try gmxcheck.

----- Original Message -----
From: Justin Lemkul <jalemkul at vt.edu>
To: Acoot Brett <acootbrett at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Saturday, 18 August 2012 8:17 AM
Subject: Re: [gmx-users] xtc file and trr file

On 8/17/12 5:52 PM, Acoot Brett wrote:
> Dear Justin,
> But it is very difficult to explain why the xtc file gives more frames in VMD than trr file. Can you explain it? Or VMD has made the modification when read the xtc file or the trr file?

It is possible that VMD ran out of memory attempting to load the full-precision .trr files.  Using VMD is not a definitive measure of the contents of the file; gmxcheck is.


-- ========================================

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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