diff --git a/UserData/info.yml b/UserData/info.yml new file mode 100644 index 000000000..7e50fd06f --- /dev/null +++ b/UserData/info.yml @@ -0,0 +1,17 @@ +DOI: 10.5281/zenodo.20524112 +TRJ: production.xtc +SOFTWARE: gromacs +PREEQTIME: 1.875 +TIMELEFTOUT: 20 +TEMPERATURE: 322 +SYSTEM: DPPC +AUTHORS_CONTACT: 'Stine Floen / stflo9270@uib.no / Markus Miettinen ' +FF: AMBER +TPR: productionAmber.tpr +COMPOSITION: + DPPC: + NAME: DPPC + MAPPING: mappingDPPC_Amber.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3P_amber.yaml