Dr. Walker,
Thank you very much! I tried that, and the output contains a lot of
virials. May I ask if the "MOLECULAR VIRIAL" might be the pressure tensor?
Below is some of the output when verbose=2.
NET FORCE PER ATOM: 0.4415E-05 0.1952E-05 0.2797E-05
Evdw = -2031.744615774814
Ehbond = 0.000000000000
Ecoulomb = -14495.492337471656
Iso virial = 216.227026086809
Eevir vs. Ecoulomb = 0.000242820370
E electrostatic (self) = -15975.164926588330
(rec) = 122.536452334002
(dir) = -6887.433383591240
(adj) = 8244.569520373911
MOLECULAR VIRIAL: 0.29231825E+03 -.29915649E+03 -.83210699E+02
MOLECULAR VIRIAL: -.61735342E+02 -.28922154E+03 -.46530167E+03
MOLECULAR VIRIAL: -.30846131E+02 0.15143719E+03 0.21313031E+03
Best,
Mo
On Fri, Oct 26, 2012 at 7:48 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 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 |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
>
>
>
>
>
> 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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>
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Received on Fri Oct 26 2012 - 19:00:02 PDT
