https://it.chem.wiki.tu-berlin.de/ 2026-10-18T08:19:58+00:00 https://it.chem.wiki.tu-berlin.de/ https://it.chem.wiki.tu-berlin.de/lib/tpl/bootstrap3/images/favicon.ico text/html 2019-12-09T09:00:44+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:gaussview&rev=1575882044&do=diff Running Batch Jobs from within Gaussview 6 text/html 2019-07-23T10:38:38+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:repositories&rev=1563878318&do=diff Group repositories * <fc #008000>/net/homes/extern/mrogin/Software</fc>: ChemShell 3.5 (built by Daria Tombolelli) and special versions of 3.2 (old builts; still runnable?) * <fc #008000>/projects/biomodeling</fc>: Currently empty; under construction text/html 2019-01-18T11:46:25+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:charmm:start&rev=1547811985&do=diff CHARMM charmm index text/html 2019-01-18T11:46:04+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:start&rev=1547811964&do=diff Software for Biomodeling group biomodeling_group index text/html 2019-01-18T11:42:21+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:charmm:benchmarking&rev=1547811741&do=diff text/html 2019-01-18T11:42:03+00:00 kraus (kraus@undisclosed.example.com) https://it.chem.wiki.tu-berlin.de/doku.php?id=hpc:numericserveruser:software:biomodeling_group:charmm:use&rev=1547811723&do=diff Usage 1) /net/work/kraus/mroginski/charmm/c41b2/exec/em64t/charmm: You need to add the following module before running​: module add intel/2017.2 2) /net/work/kraus/mroginski/charmm/c41b2/exec/em64t_M/charmm: You need to add the following modules before running: