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Combined USER-FEP related updates #1302
Combined USER-FEP related updates #1302
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the source code for the three soft core class2 potentials
Addition of the six files for the class 2 potentials in the end of Install.sh
There are several potentials that contain the method extract() but they are not included in the "fix adapt" and "fix adapt/fep" A small update of the list is attempted here. The same potentials might be added to the documentation of fix_adapt if it is useful.
…s/lammps into combined-user-fep-soft-updates
…ombined-user-fep-soft-updates
…o combined-user-fep-soft-updates Resolved Conflicts: doc/src/compute_fep.txt doc/src/fix_adapt_fep.txt
… styles (a/b/cparm -> a/b/c)
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Thank you. I was fixing the links too.
I've added the new lj/class2/soft entries to Commands_pair.txt and to pair_style.txt
Just pushed a commit.
can't merge anything from that PR anymore, since i had to make some changes to correct spelling and improve consistency. but i've updated the lists of pair styles. fixing the links was done with a single "sed" command, so no big deal there. it looked worse in the jenkins report, than it actually was. So please check, if this is still missing something. thanks. |
Looks good, thanks! |
I've improved the evaluation of the approximation in the tail corrections to energy and virial. Could you add the change below? diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt NOTE: The analytical form of the tail corrections for energy and pressure used The {morse/soft} pair style does not support the "pair_modify"_pair_modify.html |
the diff/patch here seems to be truncated. would you mind, to submit the change as pull request to or e-mail me a complete (and gzipped) patch? thanks, |
…o combined-user-fep-soft-updates Resolved Conflicts: doc/src/Commands_pair.txt doc/src/pair_fep_soft.txt doc/src/pair_style.txt doc/src/pairs.txt
…the 22 August 2018 version
Purpose
Combine pull requests related to adding "soft" class2 styles to USER-FEP and consolidating/updating the documentation of all "soft" pair styles in a consistent way in a single file.
closes #1300
closes #1293
closes #1289
closes #1269
this also removes references in the entire documentation of pre-installed packages.
Author(s)
Evangelos Voyiatzis
Agilio Padua, ENS de Lyon
Axel Kohlmeyer (ICTP)
Backward Compatibility
For pair styles
buck/mdf
andlennard/mdf
the extract-able parameters have been renamed to be consistent with other similar potentials (aparm/bparm/cparm
was renamed toa/b/c
)