0000000000000000000000000000000000000000 91fc67b31b3ace807569eebed74f074997fefbec uroehrig <ute.roehrig@sib.swiss> 1733754731 +0100	branch: Created from HEAD
91fc67b31b3ace807569eebed74f074997fefbec d442728cf6dadf6ee813b9d16003778d600fd286 uroehrig <ute.roehrig@sib.swiss> 1733814420 +0100	commit: working on qmmm
d442728cf6dadf6ee813b9d16003778d600fd286 80fa27470c19c7c92139706f97818d61f8857947 uroehrig <ute.roehrig@sib.swiss> 1733846855 +0100	commit: improved qmmm and fixed bug in flex_rec
80fa27470c19c7c92139706f97818d61f8857947 1bc550e8c3f0949e4a4c21b2ae91e6c35f2cfc98 uroehrig <ute.roehrig@sib.swiss> 1733934604 +0100	commit: updated qmmm part
1bc550e8c3f0949e4a4c21b2ae91e6c35f2cfc98 e0b5d5563151974b5a2a498e504e94ba37664320 uroehrig <ute.roehrig@sib.swiss> 1734013276 +0100	commit: qmmm bug fixes
e0b5d5563151974b5a2a498e504e94ba37664320 1331fb63fdf80ab4a2c5f6b24048db8dd7a12f80 uroehrig <ute.roehrig@sib.swiss> 1734085807 +0100	commit: small bug fix
1331fb63fdf80ab4a2c5f6b24048db8dd7a12f80 123140accb53ccc24f98db8e9b544476771f70b2 uroehrig <ute.roehrig@sib.swiss> 1734112347 +0100	commit: started merging with qmmm version including also bb atoms
123140accb53ccc24f98db8e9b544476771f70b2 878b8aa28fe3763556152eaa4d2ab60562d64a6e uroehrig <ute.roehrig@sib.swiss> 1734347262 +0100	commit: fixes for including bb in qm
878b8aa28fe3763556152eaa4d2ab60562d64a6e d636021b56d8f308f042f945dd575e4a29afbd44 uroehrig <ute.roehrig@sib.swiss> 1734362953 +0100	commit: small fixes
d636021b56d8f308f042f945dd575e4a29afbd44 faf3d95e8a9a4bc46e4a68f03dbac2243177b9c1 uroehrig <ute.roehrig@sib.swiss> 1734452215 +0100	commit: working on qmmm
faf3d95e8a9a4bc46e4a68f03dbac2243177b9c1 58f7e78aa3f7452972f8f798dee748541771e745 uroehrig <ute.roehrig@sib.swiss> 1734597934 +0100	commit: fixed heme: small vdw radii only used when heme is ligand not receptor
58f7e78aa3f7452972f8f798dee748541771e745 b8b76d7212f23a1c588b3fae2186b90ef6c32683 uroehrig <ute.roehrig@sib.swiss> 1734604520 +0100	commit: use only box center as pp
b8b76d7212f23a1c588b3fae2186b90ef6c32683 5b4d5c89641555622b32da756bf477957791b75a uroehrig <ute.roehrig@sib.swiss> 1734705819 +0100	commit: small fixes
5b4d5c89641555622b32da756bf477957791b75a af8d993b6e69fe02279563f7633d8f29af58d092 uroehrig <ute.roehrig@sib.swiss> 1734708110 +0100	commit: add keyword to include bb in qm
af8d993b6e69fe02279563f7633d8f29af58d092 c137f3f9a972290b77a65266aacc60233e30e67b uroehrig <ute.roehrig@sib.swiss> 1734971445 +0100	commit: small fixes for qmmm, not finished for disulfides
c137f3f9a972290b77a65266aacc60233e30e67b 1100141dd06ce70a2e72267d89d0659e42c94237 uroehrig <ute.roehrig@sib.swiss> 1735922774 +0100	commit: bug fix qmmm disulfide bridges
1100141dd06ce70a2e72267d89d0659e42c94237 99a2adc2136d784499e2ca1260a8d0f9e258b6a2 uroehrig <ute.roehrig@sib.swiss> 1736169166 +0100	commit: qmmm fixed and charge division
99a2adc2136d784499e2ca1260a8d0f9e258b6a2 0955e0f62569a23e8458a24153a7ccbd021286c2 uroehrig <ute.roehrig@sib.swiss> 1736266626 +0100	commit: work on qm charges
0955e0f62569a23e8458a24153a7ccbd021286c2 1c033a0bcda3c8054e9db3246e448ad53635ad7b uroehrig <ute.roehrig@sib.swiss> 1736357647 +0100	commit: started implementing use of Mullikan charges for QMMM/FACTS
1c033a0bcda3c8054e9db3246e448ad53635ad7b 3807fcf98e95122071c57015710792b71c41ac44 uroehrig <ute.roehrig@sib.swiss> 1736430210 +0100	commit: automatic mmbp for heme docking
3807fcf98e95122071c57015710792b71c41ac44 6caeb33903567f519728458e096889fcb69ce58c uroehrig <ute.roehrig@sib.swiss> 1736434545 +0100	commit: test qmmm mullikan charges
6caeb33903567f519728458e096889fcb69ce58c 84debfb8e2b1780c0d0891db918790e6648fa457 uroehrig <ute.roehrig@sib.swiss> 1736521829 +0100	commit: bug fixes
84debfb8e2b1780c0d0891db918790e6648fa457 59f58dbdbc521d70f104d572eeed6a387b82c54a uroehrig <ute.roehrig@sib.swiss> 1736777171 +0100	commit: fix qmmm refine
59f58dbdbc521d70f104d572eeed6a387b82c54a 856fdb8e821e00223e527f8bb2bd36fe2278bb46 uroehrig <ute.roehrig@sib.swiss> 1737365626 +0100	commit: bug fix in qmmm/cov
856fdb8e821e00223e527f8bb2bd36fe2278bb46 e2a470935a441c69f84b0955b3f51d1f27b33665 uroehrig <ute.roehrig@sib.swiss> 1738070188 +0100	commit: fixed qmmm charge/facts calculations
e2a470935a441c69f84b0955b3f51d1f27b33665 0387cc48d9d6e91f97d769042f7d0c6862bcddf8 uroehrig <ute.roehrig@sib.swiss> 1738662407 +0100	commit: very small fixes
0387cc48d9d6e91f97d769042f7d0c6862bcddf8 28bcf7066c11a64736f08b9a4f27cde45253221d uroehrig <ute.roehrig@sib.swiss> 1738920532 +0100	commit: small qmmm fixes
28bcf7066c11a64736f08b9a4f27cde45253221d 2c1e16ae6d810ba1f87fad57bc8b0854650ab49b uroehrig <ute.roehrig@sib.swiss> 1739531152 +0100	commit: qmmm fixes
2c1e16ae6d810ba1f87fad57bc8b0854650ab49b 686eb6b4b7de4469c0c93437eb41f29a6b5df82e uroehrig <ute.roehrig@sib.swiss> 1739784275 +0100	commit: fixed qmmm/facts bug using old coordinates
686eb6b4b7de4469c0c93437eb41f29a6b5df82e 482f1af7bb5926bd66b4a4d0c9178f786543944e uroehrig <ute.roehrig@sib.swiss> 1739795746 +0100	commit: several bug fixes
482f1af7bb5926bd66b4a4d0c9178f786543944e d533b2f583278e21a8db06235b9f5e51d62b41c6 uroehrig <ute.roehrig@sib.swiss> 1739892880 +0100	commit: qmmm bug fix and dock_heme
d533b2f583278e21a8db06235b9f5e51d62b41c6 045c60139e7c2717a01289892c083b6b4a6cbc20 uroehrig <ute.roehrig@sib.swiss> 1739977941 +0100	commit: small modifs for webserver
045c60139e7c2717a01289892c083b6b4a6cbc20 28fd585a124ab1d2a7df5ad0a88f7493f12a5eb2 uroehrig <ute.roehrig@sib.swiss> 1741943358 +0100	pull: Fast-forward
28fd585a124ab1d2a7df5ad0a88f7493f12a5eb2 adf4afabb90bffdc212296efc4e35a5b6275893c uroehrig <ute.roehrig@sib.swiss> 1743171775 +0100	commit: Check for duplicate residues and atom names
adf4afabb90bffdc212296efc4e35a5b6275893c bd09fe892c0b83501d2d7f03675f174239f3c3ad uroehrig <ute.roehrig@sib.swiss> 1743432247 +0200	commit: fixed issue in initial conformers
bd09fe892c0b83501d2d7f03675f174239f3c3ad 9c7ae13b3113e78b002084e08ad7a38829922855 uroehrig <ute.roehrig@sib.swiss> 1743516405 +0200	commit: changes to conf generation
9c7ae13b3113e78b002084e08ad7a38829922855 2520e00ea2d911b08ee4aa4715169e33caa196e8 uroehrig <ute.roehrig@sib.swiss> 1743583717 +0200	commit: bug fix for rdkit conformers
2520e00ea2d911b08ee4aa4715169e33caa196e8 518c9b532bc750ad518756dac8ee4ecc179521f0 uroehrig <ute.roehrig@sib.swiss> 1743584651 +0200	commit: small fix
518c9b532bc750ad518756dac8ee4ecc179521f0 dbb6fe0f6752c3574e042f3be63ab98a911dbce1 uroehrig <ute.roehrig@sib.swiss> 1743687065 +0200	commit: adapt number of pp
dbb6fe0f6752c3574e042f3be63ab98a911dbce1 3ed9b7fae48b6f481febdbfb8e24298fa8bdb4b6 uroehrig <ute.roehrig@sib.swiss> 1743761523 +0200	commit: always keep box center as pp
3ed9b7fae48b6f481febdbfb8e24298fa8bdb4b6 6470b11b77478dcc0f729f0be5557319251bed0a uroehrig <ute.roehrig@sib.swiss> 1744020479 +0200	commit: fixed pp bug
6470b11b77478dcc0f729f0be5557319251bed0a bca8d0ae8a9787abd1b92d77666688a157ac54a3 uroehrig <ute.roehrig@sib.swiss> 1744301027 +0200	commit: removed use of box center as pp
bca8d0ae8a9787abd1b92d77666688a157ac54a3 a61f8e0b5bba7172aa77dd8aefd0e9049185dc40 uroehrig <ute.roehrig@sib.swiss> 1744380224 +0200	commit: changed reduction of number of pp
a61f8e0b5bba7172aa77dd8aefd0e9049185dc40 f356a1c1468d848b57f87f8ffcfaf8c070ca959a uroehrig <ute.roehrig@sib.swiss> 1746192249 +0200	commit: changed relax0 parallellization
f356a1c1468d848b57f87f8ffcfaf8c070ca959a 0569fb796e07e781d7d854b56f6afed4ec37088e uroehrig <ute.roehrig@sib.swiss> 1747730231 +0200	commit: small fix for heme and qmmm tests
0569fb796e07e781d7d854b56f6afed4ec37088e c64212f8d4e7aa8308cfaed6f4141375fb2e37f0 uroehrig <ute.roehrig@sib.swiss> 1747833879 +0200	commit: small change for qmmm/refine
c64212f8d4e7aa8308cfaed6f4141375fb2e37f0 29109e9f5776f6792cda4df223ee8fb8570b3b2f uroehrig <ute.roehrig@sib.swiss> 1748954793 +0200	commit: QMMM: activated DIV keyword
29109e9f5776f6792cda4df223ee8fb8570b3b2f 2ddf63d5de56171d48d76d9f01fc38230f81cbed uroehrig <ute.roehrig@sib.swiss> 1749654096 +0200	commit: small fixes for new master
2ddf63d5de56171d48d76d9f01fc38230f81cbed 376d9716703981a9d8428667e506bba08544e2d6 uroehrig <ute.roehrig@sib.swiss> 1749654469 +0200	commit: delete an extra file
