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cleanup

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This commit is contained in:
alphataubio
2024-07-07 15:56:24 -04:00
parent 9c37e0f0df
commit 06e8f8eab2
1 changed files with 1 additions and 11 deletions
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examples/charmmfsw/in.charmmfsw
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@ -1,13 +1,8 @@
#echo screen
#variable dcdfreq index 5000
#variable outputname index step5_production
#variable inputname index step4.1_equilibration
# charmmfsw example generated by https://charmm-gui.org/ # charmmfsw example generated by https://charmm-gui.org/
# from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN) # from PDB structure 1HVN (https://www.rcsb.org/structure/1HVN)
# #
# Dependencies: packages MOLECULE / KSPACE / RIGID # Dependencies: packages MOLECULE / KSPACE / RIGID
# To test with KOKKOS, use -sf kk # To test with KOKKOS: lmp -k on g 1 -sf kk -pk kokkos neigh half -in in.charmmfsw
units real units real
boundary p p p boundary p p p
@ -29,14 +24,9 @@ fix cmap all cmap charmmff.cmap
fix_modify cmap energy yes fix_modify cmap energy yes
read_data data.charmmfsw.gz fix cmap crossterm CMAP read_data data.charmmfsw.gz fix cmap crossterm CMAP
#variable laststep file ${inputname}.dump
#next laststep
#read_dump ${inputname}.dump ${laststep} x y z vx vy vz ix iy iz box yes replace yes format native
neighbor 2 bin neighbor 2 bin
neigh_modify delay 5 every 1 neigh_modify delay 5 every 1
#include restraints/constraint_angletype
fix 1 all shake 1e-6 500 0 m 1.008 a 142 fix 1 all shake 1e-6 500 0 m 1.008 a 142
fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0 fix 2 all npt temp 303.15 303.15 100.0 iso 0.9869233 0.9869233 1000 couple xyz mtk no pchain 0