Hi Samuel,
> I modified thermo_int.f, in the way you told me, ran a shorter
> simulation and here is a part of the output
ok, I tried the same here and it looks the way it should. I have updated
the manual for your suggestion and fixed the code and test cases for the
new release. Thanks again for spotting this, it was a stupid mistake on my
side.
> You better put together a bug fix.
I have made one and attached it. What you did change should have the same
effect, but feel free to try it out.
Just for sake of completeness: What I said before about non-linear dvdl
contributions making dvdl not equal to V0-V1 is correct, but this term is
explicitly added to the VDWAALS energy internally, so that total dvdl
should indeed be equal to VDWAALS in your case.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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- application/octet-stream attachment: bugfix.31
Received on Thu Feb 25 2010 - 02:30:02 PST
