Category: Coordinates Data Set commands

emin

Run simple energy minimization on a frame of a COORDS set. emin crdset <name> [trajoutname <name>] [rmstol <tol>] [nsteps <#>] [<mask>] [frame <#>] [dx0 <step0>] [out <file>] [{nonbond|openmm}] [<potential options>] crdset <name> COORDS set to use. [trajoutname <name>]… Read More

graft

Graft part of one COORDS set onto another COORDS set graft src <source COORDS> [srcframe <#>] [srcfitmask <mask>] [srcmask <mask>] tgt <target COORDS> [tgtframe <#>] [tgtfitmask <mask>] [tgtmask <mask>] name <output COORDS> [bond <tgt>,<src> …] src <source COORDS>… Read More