Tags: qcxms/QCxMS
Tags
Version 5.2.0 update (#55) * visual/output fixes * initialize mult. and neg. charges * fixed neg. charge population distr. * rebuild -> charge determines runtype * updated fractional charges for single charges * negative charges and bugfix for fractional charges * fractional mult. chrgs.; neg. EAs * version number and output update * added eTemp manipulation; corrected 3d-metals w. mult. chrgs * modified No_eTemp * NoeTemp update; version * re-introduced random seed manipulation * added write-out if ESI frags. but no ESI run * remove ORCA.INPUT files for next CID run * added charge info at end * added time restrictions to MFP-MD * temprun fix * switched off no_eTemp for MDs, but remains for IP-ORCA * add pbeh-3c to turbomole input * visual/output fixes * initialize mult. and neg. charges * fixed neg. charge population distr. * rebuild -> charge determines runtype * updated fractional charges for single charges * negative charges and bugfix for fractional charges * fractional mult. chrgs.; neg. EAs * version number and output update * added eTemp manipulation; corrected 3d-metals w. mult. chrgs * modified No_eTemp * NoeTemp update; version * re-introduced random seed manipulation * remove ORCA.INPUT files for next CID run * added charge info at end * temprun fix * switched off no_eTemp for MDs, but remains for IP-ORCA * gcc bug fix * changed eimpw use * init ReBuild * re-structured wr/rdstart (working) * changed eimpw use * init ReBuild * re-structured wr/rdstart (working) * add error stop input.f90 for GCC * error output for commandline fail * updated version * init rmsd; update avg write-out * add rmsd subroutine; check 50 frag steps * added 50 steps to CID * write out nxyz fragment structures * rmsd completely implemented; errors with changing frag size * write out structures with RMSD > 1AA * bugfix modules * init rmsd; update avg write-out * added 50 steps to CID * write out nxyz fragment structures * rmsd completely implemented; errors with changing frag size * write out structures with RMSD > 1AA * reduce steps after collision * delete egrad to iniqm * init nuc dependend esi scaling * moved dist from iee to main * reversed scaling; used impactscale for CID * reworked ESI scaling * reworked ESI scaling; now in step2 * fixed noESI bug * version and orca setting * increased MD for larger strucs * tmax for CID; reworked t-scaling routine in MD * added long after-fragmentation MD for chrg > 1 * working version 5.2.0 * cid update for avg strucs * tblite reset * latest subprojects version updates * updated README infos * v520 steps working, all rebased on main * reduced MFP steps by nuc * 100; reduced lchamb default to 0.2m; calculate Mol. radius with c-o-geometry; moved com and cog to utility * timings fix; accuracy * deleted read_coordinates; deleted comments