subroutines for polarizable model #3
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
emarinri
added a commit
that referenced
this pull request
Jul 21, 2016
Switch from equilibration to production within single simulation run.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Several subroutines for the simulation of polarizable force field models. Modifications have been made to energy_routines.f90, run_variables.f90, type_definitions.f90. (minors changes to other files.)
New subroutines are included: shell_relax.f90, shell_gemc_nvt_volume.f90, shell_gemc_particle_transfer.f90, mpm_translate_rotate.f90.
Buckingham Exp-6 potential was also added.
Example: NPT and GEMC simulations of BK3+NaCl model. Run in opemmp parallelization, up to 16 cores.