Search results

residue mutation in fesetup

Status: Open.

#18 In CCPBioSim/fesetup;

· hollyfreedman opened on Sep 17, 2020

Parametrizing Co-factors for FESetup

Status: Open.

#16 In CCPBioSim/fesetup;

· ecdybeck opened on Feb 24, 2020

Python 3

enhancement

Status: Open.

#12 In CCPBioSim/fesetup;

· skfegan opened on Sep 25, 2019

Gromacs dummy atoms

bugSomething isn't workingSomething isn't working

Status: Open.

#9 In CCPBioSim/fesetup;

· skfegan opened on Jan 7, 2019

Reindexing of atoms causes problem in mapping

Status: Open.

#8 In CCPBioSim/fesetup;

· ppxasjsm opened on Oct 29, 2018

FESetup cannot find maximum commen substructure even when timeout is set to no time out

bugSomething isn't workingSomething isn't working

Status: Open.

#7 In CCPBioSim/fesetup;

· ppxasjsm opened on Oct 28, 2018

ligand charges

bugSomething isn't workingSomething isn't working

Status: Open.

#6 In CCPBioSim/fesetup;

· skfegan opened on Sep 14, 2018

problem with GROMACS two-step topologies

bugSomething isn't workingSomething isn't working

Status: Open.

#4 In CCPBioSim/fesetup;

· skfegan opened on Jun 4, 2018

Unit tests

feature requestNew feature or requestNew feature or request

Status: Open.

#3 In CCPBioSim/fesetup;

· skfegan opened on May 11, 2018

Restructure output

enhancement

Status: Open.

#2 In CCPBioSim/fesetup;

· skfegan opened on May 11, 2018

Duplication in creating topologies

enhancement

Status: Open.

#1 In CCPBioSim/fesetup;

· skfegan opened on May 11, 2018