| ARCHIE Project title: | 100GB |
| Project PI: | 295 CATHEDRAL STREET Thomas Graham Building TG712 |
| Department: | 25 October 2013 |
| Address: | 295 CATHEDRAL STREET, Thomas Graham Building TG712, open-source software, G1 1XL |
| Relevant industrial collaborations: | |
| Existing relevant KTP activities: | |
| Does the PI require to run calculations? | 1 |
| Number of users involved in the project: | 2-4months |
| User 1 details: |
Ivan Ramos-Sasselli |
| Service level requested: | |
| ARCHIE Project description: | 100GB |
| Potential output of the project: |
The aim is to publish a final parameterization of Fmoc for these two force fields. |
| Project start date: | 25 October 2013 |
| Duration of the project: | 2-4months |
| Total CPU time required (in hours): | 200000 |
| CPU hours required by typical job: | 1 |
| Approximate amount of data created per job (in GB): | |
| Approximate amount of data created per project: | 100GB |
| Funding Agency Grant Reference No: | |
| pFact ID: | |
| RKES ID: | |
| Software required for the project: | open-source software |
| Software required to be installed for the project: | GROMACS 4.6.3 |
| Experience in using software package 1: | |
| Software required to be installed for the project: | |
| Experience in using software package 2: | 1 |
| Software required to be installed for the project: | |
| Experience in using software package 3: | 1 |
| Training required: | Basic Linux, Basic of using HPC, Molecular Dynamics calculations in NAMD, Visualisation in VMD, Scripting languages, Quantum calculations |
| Other training required: | |
| Experience in using HPC: | 2 |