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Exchange Repulsion Model #167

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Exchange Repulsion Model #167

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eed1b4d
implement exrepel3.f
momokchung Mar 15, 2023
42aca13
minor edit
momokchung Mar 17, 2023
1036a00
implemented exrepel and exrepel1a
Mar 30, 2023
337f21b
added switch to exrepel
momokchung Jun 1, 2023
0bc6b07
remove unused variables
momokchung Jun 1, 2023
9dd0efd
neighbor list implementation of exrepel
momokchung Jun 5, 2023
8c4222b
fix bug in testpair.f
Jun 24, 2023
386a0d9
Merge branch 'tinkerRelease' into merged
momokchung Oct 26, 2023
a3eba2a
Merge pull request #4 from momokchung/merged
momokchung Oct 27, 2023
132b7fb
Merge pull request #5 from momokchung/tinkerRelease
momokchung Oct 27, 2023
3e77225
small change in exrepel1.f
momokchung Oct 27, 2023
9af81b1
simplification of algebra in exrepel
momokchung Oct 27, 2023
80c4ee0
Merge pull request #145 from momokchung/release
momokchung Oct 27, 2023
82096f9
xrepole dimension from 4 to maxpole
momokchung Oct 27, 2023
d13ec46
overlapAll cleanup
momokchung Oct 28, 2023
682f56f
remove makefile
momokchung Sep 3, 2024
698d686
add literature reference to exrepel
momokchung Sep 4, 2024
c8a029e
use_xrepel respa bug
momokchung Sep 4, 2024
09bc73f
systyze and paramyze for xrepel
momokchung Sep 4, 2024
da55f96
Merge remote-tracking branch 'origin/release' into exch-rep
momokchung Sep 6, 2024
535d9c3
Merge remote-tracking branch 'origin/release' into exch-rep
momokchung Jan 9, 2025
4677ffb
Merge branch 'release' into exch-rep
momokchung Mar 4, 2025
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7 changes: 6 additions & 1 deletion source/analysis.f
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@ subroutine analysis (energy)
use iounit
use limits
use potent
use reppot
use vdwpot
implicit none
integer i
Expand Down Expand Up @@ -227,7 +228,11 @@ subroutine analysis (energy)
if (vdwtyp .eq. 'BUFFERED-14-7') call ehal3
if (vdwtyp .eq. 'GAUSSIAN') call egauss3
end if
if (use_repel) call erepel3
if (use_repel) then
call erepel3
else if (use_xrepel) then
call exrepel3
end if
if (use_disp) call edisp3
c
c call any miscellaneous energy component routines
Expand Down
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