source: pcp/src/ions.c

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Diff Rev Age Author Log Message
(edit) @05fec0   17 years FrederikHeber UpdateIonsU(): included contraint motion
(edit) @6590194   17 years FrederikHeber UpdateIonsR(): included constraint motion, and don't reset Forces …
(edit) @4782e78   17 years FrederikHeber CorrectVelocity(): FixedIon may still move, there's just no force …
(edit) @9a2c8c   17 years FrederikHeber CorrectForces(): greater fixes
(edit) @8dd187   17 years FrederikHeber OutputIonForce(): FMagnetic added
(edit) @69eca8   17 years FrederikHeber CalculateIonForce(): some change
(edit) @c5bdb23   17 years FrederikHeber CalculateEwald(): corrected force RemoveConstraintItem() added
(edit) @3716b2   17 years FrederikHeber commented-out lines
(edit) @774ae8   17 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
(edit) @b74e5e   17 years FrederikHeber InitThermostats() added and included in IonsInitRead()
(edit) @961b75   17 years FrederikHeber ParseForParameter() has new parameter repetition, which reads the …
(edit) @32de28   17 years FrederikHeber Free(): now takes a debug string to know where free error occured …
(edit) @460e95   17 years FrederikHeber BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS
(edit) @13d7f6   17 years FrederikHeber ResetForces() added
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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