Hi Mo,
Try adding the following after the cntrl name list
&cntrl
..
..
/
&ewald
verbose=1,
/
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
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
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On 10/26/12 3:57 PM, "Mo Chen" <mc842.cornell.edu> 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
>could
>help me with it. Thank you!
>
>Best,
>Mo
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Received on Fri Oct 26 2012 - 17:00:02 PDT
