Yammp Shell
Introduction
Simple Commands
Modify the Molecular Environment
Modify the Linesearch Methods for Energy Minimization
Modify the Energy Minimization Methods
Modify the Molecular Dynamics Methods
Modify the Monte Carlo Methods
Modify the Non-Bond Terms During a Simulation
Modify Bond Constraints for Molecular Dynamics
modify constraints
   method which     # 1
      constant const   # 2
      bonds bond       # 3
      iterations iter  # 4
      print pri        # 5
      tolerance tol    # 6
   end

This module has not be tested extensively and therefore should be treated as experimental. Modify contraint settings for molecular dynamics. which = none (preset) or shake or rattle. const = equilibrium (preset) or current. bond is the number of bonds to constrain, preset to 0. iter preset to 500. prin preset to 1000. tol preset to 10-5.


Modify the CONTRA-MD Method
Defining and Invoking Macros
Control Structures
Examples

 


des format
arc format
yammp shell
exam commands
intro
arc
arcedit
arctransform
checkspider
des
elec2vlat

exam
mimesis
mkchainarc
mkchaindes
mkd3c
mkd3d
mkr2cc
mksnac
mksnad
xmd3
xmr2
ympf

THE HARVEY LABORATORY
HOME
OVERVIEW
NEWS
DEVELOPMENT
DOWNLOAD
MANUALS
TECHNICAL
TUTORIALS
MMTSB