Initial version of IDWS 67/4267/9
authorJérôme Hénin <heninj@gmail.com>
Fri, 15 Jun 2018 13:55:29 +0000 (15:55 +0200)
committerJérôme Hénin <heninj@gmail.com>
Wed, 27 Jun 2018 12:50:48 +0000 (14:50 +0200)
commit646de957040200d87d3af891a0204997fa5c7cdf
tree431b3abd0ec7622a4bf804c802313703982c6570
parenta073b3d76f805166650b656ba2721b8b7f9baaee
Initial version of IDWS

Interleaved Double-Wide Sampling, based on an idea from Grace Brannigan.
Switches between lambda2 values, eg. every fullElectFrequency steps.
On-the-fly FEP average is calculated using only forward samples.
Use lib/alch/deinterleave_idws.py to get complete forward and backward data.
Also adds the fep.tcl driver script to lib/alch.

Change-Id: I2faffe5acffb0c8bad18573074c082664f79ced4
19 files changed:
lib/alch/README.txt [new file with mode: 0644]
lib/alch/deinterleave_idws.py [new file with mode: 0755]
lib/alch/fep.tcl [new file with mode: 0644]
src/ComputeAngles.C
src/ComputeAniso.C
src/ComputeBonds.C
src/ComputeCrossterms.C
src/ComputeDihedrals.C
src/ComputeImpropers.C
src/ComputeNonbondedBase.h
src/ComputeNonbondedUtil.C
src/ComputeNonbondedUtil.h
src/ComputePme.C
src/ComputeThole.C
src/Controller.C
src/Controller.h
src/SimParameters.C
src/SimParameters.h
ug/ug_alchemy.tex