AMBER Archive (2004)

Subject: Re: AMBER: trajectory file

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Mar 16 2004 - 14:54:10 CST

> I'd like to make pseudo-trajectory file from a number of pdb or
> coordinate/restart files. Is there a way to do that by using either Ptraj
> or Carnal?

In carnal, put your pdb files in a STREAM and point it at
a COORD (default is mdcrd format). Adapting the simple
initial example in the carnal manual:

  FILES_IN
    PARM p1 ketop;
    STREAM s1 a.pdb b.pdb c.pdb;
  FILES_OUT
    COORD c1 abc.crd;
  DECLARE
  OUTPUT
    COORD c1 s1;
  END

Bill
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu