Skip to content

GitLab

Explore

Sign in

Primary navigation

Project

P

Plumed AlphaFold
- Activity
- Members
- Labels
- Terraform modules
- Incidents
- Service Desk

Snippets Groups Projects

76fa841b

There was an error fetching the commit references. Please try again later.

Commit 76fa841b authored 9 years ago by Piero Gasparotto

Downloads
- Patches
- Plain Diff

Made pamm better

pamm now reads in the kernels from an input file and computes the
pamm value for each of the clusters that are read in.

parent 6b664ba1

No related branches found

No related tags found

No related merge requests found

Changes 11

Hide whitespace changes

Inline Side-by-side

Showing

regtest/multicolvar/rt-pamm/clusters.dat 3 additions, 0 deletions

regtest/multicolvar/rt-pamm/clusters.dat
regtest/multicolvar/rt-pamm/colvar.reference 5 additions, 5 deletions

regtest/multicolvar/rt-pamm/colvar.reference
regtest/multicolvar/rt-pamm/deriv.reference 226 additions, 226 deletions

regtest/multicolvar/rt-pamm/deriv.reference
regtest/multicolvar/rt-pamm/plumed.dat 3 additions, 3 deletions

regtest/multicolvar/rt-pamm/plumed.dat
src/multicolvar/MultiColvarFunction.cpp 7 additions, 7 deletions

src/multicolvar/MultiColvarFunction.cpp
src/multicolvar/PAMM.cpp 63 additions, 36 deletions

src/multicolvar/PAMM.cpp
src/tools/KernelFunctions.cpp 2 additions, 3 deletions

src/tools/KernelFunctions.cpp
src/vesselbase/FunctionVessel.cpp 6 additions, 4 deletions

src/vesselbase/FunctionVessel.cpp
src/vesselbase/OrderingVessel.cpp 2 additions, 2 deletions

src/vesselbase/OrderingVessel.cpp
src/vesselbase/ValueVessel.cpp 2 additions, 0 deletions

src/vesselbase/ValueVessel.cpp
src/vesselbase/ValueVessel.h 3 additions, 0 deletions

src/vesselbase/ValueVessel.h

with 322 additions and 286 deletions

Loading

0% Loading or .

You are about to add 0 people to the discussion. Proceed with caution.

Finish editing this message first!

Please register or sign in to comment