[gmx-users] AIREBO and multibody non-bonded potentials in GROMACS

2015-11-13 Thread Peter Kroon
Dear list, I need to model disulfide exchange reactions in an efficient way. A literature search turned up the AIREBO formalism postulated by Brenner at al[1]. I would like to implement this in Gromacs 5.1 as a non-bonded functional form which has an angle dependence. So, my questions: 1) Has

[gmx-users] AIREBO and multibody non-bonded potentials in GROMACS

2015-11-03 Thread Peter Kroon
Dear list, I need to model disulfide exchange reactions in an efficient way. A literature search turned up the AIREBO formalism postulated by Brenner at al[1]. I would like to implement this in Gromacs 5.1 as a non-bonded functional form which has an angle dependence. So, my questions: 1) Has