extra_param

来自「分子动力学模拟程序」· 代码 · 共 33 行

Optional parameters for MDynaMix program, v>=4.3

Key words for the optional parameters must begin from the first column!
Case is important

For details, see file input.f, section 1.24


outputf   - dump restart file in ASCII format

inputf    - read restart file in ASCII format

no aver   - do not calculate average bond lengths, angles and torsions (it
            may save memory for large macromolecules)

bond list - generate list of bonds in file bonds.list using global atom
            number	    
	    
ext_el    - External electrical field switched on, which changes periodically
            in time. On the next line, two parameters must be specified: 
	    amplitude in V/cm and frequence in Hz.

comdump   - If option "Dump Xmol file" (LXMOL) is set .true., this will dump 
            only molecular center-of-mass coordinates

kong      - Apply Kong combination rules for Lennard-Jones cross-interactions
	    (J.Kong, J.Chem.Phys., 59, 2464, (1973))

gather    - At start up, insure that atoms in each molecules are not 
	    in different periodic cell. Normally, not needed

Other options will follow.