Dear prof. Case,
Thank you for taking this into consideration!
I changed the lines you suggested, and indeed my problem is solved, as now
DV/DL values are always printed!
PS: I just removed the "if" blocks, leaving only the instruction to write
si(si_dvdl),
so now my pmend obviously writes always DV/DL values, even in simulations
where TI calculations are not turned on.
the
if (si(si_dvdl) .ne. 0.d0)
write(mdinfo, 9089) si(si_dvdl)
could be replaced by
if "ICFE flag is on"
write(mdinfo, 9089) si(si_dvdl)
(and similarly at lines 803-805) to avoid this problem, but I don't know
anything about Fortran and the structure of pmemd code, so I followed the
easter route for my test.
*Domenico Marson*, Ph.D.
Ricercatore T.D. (A) | Research Fellow
Università degli Studi di Trieste | University of Trieste
Department of Engineering and Architecture (DEA)
Molecular Biology and Nanotechnology Laboratory @ UniTS (MolBNL.UniTs)
Via Valerio, 10 - 34127 Trieste (Italy)
domenico.marson.dia.units.it
+39 040 5583437
Skype: domenicomars
On Thu, Sep 29, 2022 at 3:58 PM David A Case <david.case.rutgers.edu> wrote:
> On Tue, Sep 27, 2022, Domenico Marson via AMBER wrote:
>
> >I had a conversation with Taisung, which I thank warmly for the detailed
> >explanation of the situation.
> >
> >I have a further request "to whom it may concern": is it possible to have
> >AMBER output DV/DL values even if they are exactly 0.0 when doing TI?
>
> I agree that this change would make sense; cc-ing to Taisung for his
> consideration.
>
> If you want to explore, it looks (to my outsider's eye) like you could just
> change lines 803-805 and 986 in runfiles.F90 and recompile. Let us know if
> that allows your software to work better.
>
> ....dac
>
>
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Received on Thu Sep 29 2022 - 11:30:03 PDT
