[AMBER] problem with ptraj trajout in ambertools

From: <moitrayee.mbu.iisc.ernet.in>
Date: Mon, 11 Apr 2011 21:50:17 +0530 (IST)

Dear Amber Users,

I am trying to write pdb files from CRD using the trajout command in Amber.

The script is as follows:

#!/bin/sh

/soft/amber11/AmberTools/exe/ptraj 2b5e.prm.top << EOF

trajin /media/USB_flash/PDI/CRD/2b5e.min1.crd
trajin /media/USB_flash/PDI/CRD/2b5e.0000_0010.crd
trajin /media/USB_flash/PDI/CRD/2b5e.0010_0020.crd
trajin /media/USB_flash/PDI/CRD/2b5e.0020_0030.crd
trajin /media/USB_flash/PDI/CRD/2b5e.0030_0040.crd

trajout /media/USB_flash/PDI/PDB/2b5e.new.pdb PDB

strip :WAT

go 





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Received on Mon Apr 11 2011 - 09:30:03 PDT
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