Fw: Re: Re: How to read trajectory within CHARMM generated by NAMD

From: Yang MIngjun (yangzch_at_mail.ustc.edu.cn)
Date: Sun Dec 27 2009 - 20:06:44 CST

Dear Axel,
   Thanks for your response. I am not sure whether the .psf, .dcd files used in NAMD is compatible with the ones used in CHARMM. If so, then the .dcd files generated by NAMD can be analyzed by CHARMM (a package we used frequently here). Is it possible for CHARMM to read in the two files?

Many thanks.

------------ At 2009-12-27 16:36:32 you wrote: -------------
From: Axel Kohlmeyer
Sent: 2009-12-27 16:36:32
To: Yang MIngjun
CC: namd-l
Subject: Re: namd-l: How to read trajectory within CHARMM generated by NAMD

On Sun, Dec 27, 2009 at 2:36 AM, Yang MIngjun <yangzch_at_mail.ustc.edu.cn> wrote:
> Dear all,
>   We performed a MD simulation using NAMD with CHARMM force field. Now we are going to analyze the trajectory within CHARMM package. Would some one please tell me  how to do this?

two remarks to that:

1) don't you think a question about CHARMM would be better asked
 in a CHARMM related forum?

2) if you don't tell people what kind of property you are interested in,
i.e. what _kind_ of analysis you want to do, be prepared that people
will respond in a very generic way, e.g. "the same way as you would
do it with a CHARMM generated trajectory".

>  Many thanks.
> Mingjun

Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

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