Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
L
lammps
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
multiscale
lammps
Commits
ade02386
Unverified
Commit
ade02386
authored
6 years ago
by
Evangelos Voyiatzis
Committed by
GitHub
6 years ago
Browse files
Options
Downloads
Patches
Plain Diff
Update compute_fep.txt
parent
24bede9f
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
doc/src/compute_fep.txt
+38
-11
38 additions, 11 deletions
doc/src/compute_fep.txt
with
38 additions
and
11 deletions
doc/src/compute_fep.txt
+
38
−
11
View file @
ade02386
...
...
@@ -133,19 +133,46 @@ pair styles and parameters that can be used with this compute. See
the doc pages for individual pair styles and their energy formulas for
the meaning of these parameters:
"born"_pair_born.html: a,b,c: type pairs:
"born/coul/long, born/coul/msm"_pair_born.html: coulombic_cutoff: type global:
"buck"_pair_buck.html: a,c: type pairs:
"buck/coul/long, buck/coul/msm"_pair_buck.html: coulombic_cutoff: type global:
"buck/mdf"_pair_mdf.html: a,c: type pairs:
"coul/cut"_pair_coul.html: scale: type pairs:
"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
"coul/debye"_pair_coul.html: scale: type pairs:
"coul/dsf"_pair_coul.html: coulombic_cutoff: type global:
"coul/long, coul/msm"_pair_coul.html: coulombic_cutoff, scale: type pairs:
"coul/long/soft"_pair_lj_soft.html: scale, lambda, coulombic_cutoff: type pairs:
"eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:
"gauss"_pair_gauss.html: a: type pairs:
"lennard/mdf"_pair_mdf.html: A,B: type pairs:
"lj/class2"_pair_class2.html: epsilon,sigma: type pairs:
"lj/class2/coul/cut, lj/class2/coul/long"_pair_class2.html: epsilon,sigma,coulombic_cutoff: type pairs:
"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:
"lj/cut/coul/cut"_pair_lj.html: epsilon,sigma: type pairs:
"lj/cut/coul/long"_pair_lj.html: epsilon,sigma: type pairs:
"lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
"lj/cut/coul/cut/soft, lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda,coulombic_cutoff: type pairs:
"lj/cut/coul/dsf"_pair_lj.html: cutoff: type global:
"lj/cut/tip4p/cut"_pair_lj.html: epsilon,sigma,coulombic_cutoff: type pairs:
"lj/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
"coul/cut/soft"_pair_lj_soft.html: lambda: type pairs:
"coul/long/soft"_pair_lj_soft.html: lambda: type pairs:
"lj/cut/coul/cut/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
"lj/cut/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
"lj/cut/tip4p/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
"tip4p/long/soft"_pair_lj_soft.html: lambda: type pairs:
"lj/charmm/coul/long/soft"_pair_lj_soft.html: epsilon,sigma,lambda: type pairs:
"born"_pair_born.html: a,b,c: type pairs:
"buck"_pair_buck.html: a,c : type pairs :tb(c=3,s=:)
"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:
"lj/mdf"_pair_mdf.html: epsilon,sigma: type pairs:
"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
"lubricate"_pair_lubricate.html: mu: global:
"mie/cut"_pair_mie.html: epsilon,sigma,gamma_repulsive,gamma_attractive: type pairs:
"morse, morse/smooth/linear"_pair_morse.html: D0,R0,alpha: type pairs:
"morse/soft"_pair_morse.html: D0,R0,alpha,lambda: type pairs:
"nm/cut"_pair_nm.html: E0,R0,m,n: type pairs:
"nm/cut/coul/cut, nm/cut/coul/long"_pair_nm.html: E0,R0,m,n,coulombic_cutoff: type pairs:
"reax/c"_pair_reaxc.html: chi, eta, gamma: type global:
"spin/dmi"_pair_spin_dmi.html: coulombic_cutoff: type global:
"spin/exchange"_pair_spin_exchange.html: coulombic_cutoff: type global:
"spin/magelec"_pair_spin_magelec.html: coulombic_cutoff: type global:
"spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global:
"table"_pair_table.html: table_cutoff: type pairs:
"ufm"_pair_ufm.html: epsilon,sigma: type pairs:
"soft"_pair_soft.html: a: type pairs :tb(c=3,s=:)
Note that it is easy to add new potentials and their parameters to
this list. All it typically takes is adding an extract() method to
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment