Category: Data Sets and Data Files

prepareforleap

Prepare a structure (usually loaded from a PDB) for processing with LEaP from Amber. prepareforleap crdset <coords set> [frame <#>] name <out coords set>      [pdbout <pdbfile> [terbymol]]      [leapunitname <unit>] [out <leap input file> [runleap… Read More