Re: [AMBER] Inquiry about how writing out pressure tensor

From: Ross Walker <>
Date: Fri, 26 Oct 2012 16:48:16 -0700

Hi Mo,

Try adding the following after the cntrl name list


There are 3 verbosity settings (1,2 and 3) which print more and more info
about the PME calculation. I can't remember if this prints info about the
pressure tensor or not. It might so try it quickly and see what you get.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| | |
| Tel: +1 858 822 0854 | EMail:- |

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On 10/26/12 3:57 PM, "Mo Chen" <> wrote:

>Dear Amber users and developers,
>I would like to write out the pressure tensor through the NPT simulations.
>I have found some inquiries about this on the Internet in 2009, which said
>the pressure tensor could be printed if we edited the runmd.f file, but I
>am not sure how exactly this could be done. I appreciate it if anyone
>help me with it. Thank you!
>AMBER mailing list

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Received on Fri Oct 26 2012 - 17:00:02 PDT
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