AMBER Archive (2003)

Subject: Re: AMBER: ptraj and charmm files

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Mon Nov 17 2003 - 09:50:22 CST

> I wanted to convert a charmm29 trajectory into amber format with ptraj
>
> ptraj charmmtopfile.psf inputscript
>
> but already the psf was rejected with plenty of error messages. The ptraj manual
> says it should be possible. Does anyone know what's going on?

The input file should come in as standard input:

  ptraj charmmtopfile.psf < inputscript

If there are still reports of errors, you can send me the psf and I can
track it down...

\ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy, Depts of
| Medicinal Chemistry and of Pharmaceutics and Pharmaceutical Chemistry
| Adjunct Asst Prof of Bioengineering; Center for High Performance Computing
| University of Utah, 30 South 2000 East, Skaggs 201, Salt Lake City, UT 84112
|
| tec3_at_utah.edu (801) 587-9652; FAX: (801) 585-9119
\ BPRP295A / INSCC 418 http://www.chpc.utah.edu/~cheatham
 

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