Re: AMBER: read pdb back to xleap after solvation of chloroform

From: chaiann ng <>
Date: Fri, 20 May 2005 09:59:47 +0800

Dear DAV,

What i am trying to do is re-minimized the 500 strucutres with explicit
solvent from dynamic, and select the 20 lowest energy structures. So I use
tleap to read in all the parameter, force field, and finally my txt file
that contain
vm0000 = loadpdb split0000.pdb
saveamberparm vm0000 vm0000.prmtop vm0000.inpcrd

This scheme is working with water, I am just wondering what is missing in

You can try it by just read in a normal molecule and solvate it with
chcl3box, then save as pdb.
Now you read in that pdb again in xleap after you load everything, you will
get the same sort of error.

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Received on Fri May 20 2005 - 03:53:01 PDT
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