Molecular Dynamics Productivity Environment
 | Molecular Dynamics productivity environment includes a set of tools which are need for scientific computing and visualization in the respective domain. The following is an attempt to define which ones are relevant for the LinkSCEEM-2 communities and set an action plan.
BC Policy: LS2_11-95 |
The main objective of this policy is to provide the following common productivity environment across any LinkSCEEM-2 resources:
| Name | Prefered version(s) | Compliance level | Reference |
|---|---|---|---|
| GROMACS | v4.5.5 | MUST | http://www.gromacs.org/ |
| CHARMM | c36b1 | MUST | http://www.charmm.org/ |
| NAMD | v2.8 | MUST | http://www.ks.uiuc.edu/Research/namd/ |
| VMD | v1.9 | MUST | http://www.ks.uiuc.edu/Research/vmd/ |
| DL_POLY | v4.02 | MUST | http://www.ccp5.ac.uk/DL_POLY/ |
| LAMMPS | v1May2010 | MUST | http://lammps.sandia.gov/ |
| CPMD | v3.15.1 | MUST | http://www.cpmd.org/ |
| CP2K | latest | MUST | http://www.cp2k.org/ |
| NWCHEM | v6.1 | MUST | http://www.nwchem-sw.org/ |
| AMBER | v11 | SHOULD | http://ambermd.org/ |
| XMakemol | v5.16 | SHOULD | http://www.nongnu.org/xmakemol/ |
This productivity environment will be supplemented with other related productivity tools as they become available on allocated systems.
 | Kindly notify, if this policy is inadequate for your work, both your local technical representative & LS2 user-support. |
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