added a new choice for the selected vector (INVOLVED_ATOMS) which allows to look for the
mode most localized on the selected atoms, removed preconditioner (it's useless)
svn-origin-rev: 7078
energy/forces and virial.. Major rewriting of the routine and heavy cleaning.. Bug
fix in stress tensor for shell models (was missing the contribution from shell_i//core_i)..
Added two more regtests to check that PBC will be preserved since now on..
Resetted several regtests due to numerics (and to the bug fix for the shell model)
svn-origin-rev: 6124
possible define a single molecule with PSFs of fragments and explicitly declaring
the further terms.. This required a reorganization both of the input sections (sorry about that guys!!)
but also in the code handling the reading and post_process of PSF info.
Few regtests added and changed the syntax of MOL_SET in MC regtests.
Added also a preliminary section of the new free energy method(not working yet).
svn-origin-rev: 5958
Possibility to dump lagrange multipliers (X Chris) activating the proper print_key.
Cleaning debug comments left in the code.. and moving psf, xyz, and pdb out of the regtest directory
of fist.
svn-origin-rev: 5879
One more regtest. Reorganization of themetadynamic section. now all free
energy method are contained in a main folder called free_energy.
Cleaning the regtest directory of fist, moving the xyz, pot and psf files
in correspondingly appropriate directories. few more work on free energy
calculations later on..
svn-origin-rev: 5732
