AMBER Archive (2002)

Subject: Re: PDB file with CONECT record

From: Bill Ross (photoriot_at_yahoo.com)
Date: Wed Apr 10 2002 - 01:09:36 CDT

>... when I convert the topology and coordinate file
> back to a pdb file using ambpdb or ptraj, I find
> that it does not have connectivity which I
> created/modified using xleap ... how do I get
> back a pdb file with all new connections
> made using xleap edit.

ambpdb and ptraj do not translate the bonding info in
the prmtop into pdb CONECT records. The only way to
accomplish this is to do some programming.

Bill Ross

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