[AMBER] AmberTool 1.4 ptraj error

From: Steve Seibold <seibold.chemistry.msu.edu>
Date: Thu, 24 Jun 2010 11:58:44 -0400

I have serially compiled AmberTools1.4 (with all bugfixes) and ran the tests without any errors. However, when I run ptraj to combine multiple trajectories and then run "rdparm" to "checkcoords" get the following error:

RDPARM MENU: checkcoords RNAP_openMD34_35.mdcrd

checkCoordinates(): Could not predict number of frames for AMBER trajectory

file: RNAP_openMD34_35.mdcrd

If this is not a compressed file then there is a problem

Rank: 0 Atoms: 230188 FrameSize: 5593594 TitleSize: 30 NumBox: 3 Seekable 0

File (RNAP_openMD34_35.mdcrd) is an AMBER trajectory with box coordinates

If I use a single trajectory file (i.e. one from a MD run) to obtain the RMS there is no problem. It is only when I COMBINE the trajectory files.

I am using AMBER8 trajectories and a prmtop file from AMBER8..Should this make a difference??

Has anyone else had this problem?

Thanks Steve
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Received on Thu Jun 24 2010 - 09:00:06 PDT
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