Sandwich Potential #930
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Sandwich Potential #930
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…n). Next: extend subroutine all to frag and list.
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Albkat
reviewed
Dec 12, 2023
man/xcontrol.7.adoc
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| *sandwich*: auto|'real',all|'list',...:: | ||
| set up a sandwich wall potential for all or the atoms in 'list' | ||
| with the radius 'real' or an automatical determined sandwich radius in Bohr | ||
| Always use sandwich potential together with $cma keyword!!! |
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it would be better to switch on the center of mass mode automatically
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I think, this is already done here, so the keyword should not be needed? nvm, that does not seem to work as expected
Lines 1083 to 1090 in cbb50a7
MtoLStoN
previously approved these changes
Feb 15, 2024
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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The |
MtoLStoN
approved these changes
Feb 15, 2024
Albkat
approved these changes
Feb 15, 2024
gorges97
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Mar 27, 2024
* sandwich potential somehow works for optimizations. next: it doesnt work for aISS. * sandwich pot somehow works for sp and opt but not MD or docking. * sandwich pot somehow works for sp and opt but not MD or docking. zwischenspeicherung. * sandwich pot works for MD but not for aISS. * sandwich pot works for MD and aISS (compiler problem with gcc/gfortran). Next: extend subroutine all to frag and list. * extended subroutine sandwich_all to frag and list; plus error handling. * updated xcontrol page by sandwich potential options * Update xcontrol.7.adoc * Delete subprojects/json-fortran-8.2.5.wrap * Clean up dev files. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> * Allow automated activation of cma for sandwich pot Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> --------- Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Co-authored-by: albert <92109627+Albkat@users.noreply.github.com> Co-authored-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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Sandwich potential for xtb. Use alongside spherical and ellipsoid constraining potential. Only logfermi available.