sander [-O] -i mdin -o mdout -p prmtop -c inpcrd -r restrt
[-ref refc] [-x mdcrd] [-v mdvel] [-e mden] [-inf mdinfo]
Arguments in []'s are optionalIf an argument is not specified, the default name will be used.-Ooverwrite all output files (the default behavior is to quit if any output files already exist)-ithe name of the input file (which describes the simulation options), mdin by default.-othe name of the output file, mdout by default.-pthe parameter/topology file, prmtop by default.-cthe set of initial coordinates for this run, inpcrd by default.-rthe final set of coordinates from this MD or minimization run, restrt by default.-refreference coordinates for positional restraints, if this option is specified in the input file, refc by default.-xthe molecular dynamics trajectory file (if running MD), mdcrd by default.-vthe molecular dynamics velocities file (if running MD), mdvel by default.-ea summary file of the energies (if running MD), mden by default.-infa summary file written every time energy information is printed in the output file for the current step of the minimization of MD, useful for checking on the progress of a simulation, mdinfo by default.上面主要是sander命令的基本形式,谁能帮助解释一下-r, -ref, -x , -v, -e, -inf是什么意思吗?什么时候该用,什么时候可以不用?我看了理解不了,谢谢各位达人了!!!
|
|