Printing Pairwise SP EFP Energies #14
Open
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
…oid mc_rand is never printed
…t whether allowed or not. Only change energy if allowed. Adjust dispmag based on acceptance ratio.
…hreshold_modifier
…t of each step rather than every fragment COM being randomized.
loriab
pushed a commit
to loriab/libefp
that referenced
this pull request
Feb 29, 2024
synchronized with libefp in Q-Chem 6.1
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.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.
I modified the efp.c|efp.h, mathutil.h, pol.c, private.h in the libefp src directory in order to decompose the total EFP energy and EFP energy components between a ligand of interest and all the other ligands in the system. I also modified common.c, energy.c, main.c, in order to parse in the necessary user inputs and pass the classes between the libefp library and EFPMD. I also added psp.c (pairwise_single_point) as a separate kind of simulation (runtype psp); I also included a test input (psp_0.in) in the tests/ directory.