nmrun


Main Table of Contents

VERSION 3.0
Tue 24 Jul 2001


Description

nmrun builds a Hessian matrix from single conformation. For usual Normal Modes-like calculations, make sure that the structure provided is properly energy-minimised. The generated matrix can be diagonalized by g_nmeig.

Files

optionfilenametypedescription
-s topol.tpr Input Generic run input: tpr tpb tpa
-m hessian.mtx Output Hessian matrix
-g nm.log Output Log file

Other options

optiontypedefaultdescription
-[no]h bool no Print help info and quit
-[no]X bool no Use dialog box GUI to edit command line options
-nice int 19 Set the nicelevel
-np int 1 Number of nodes, must be the same as used for grompp
-[no]v bool no Verbose mode
-[no]compact bool yes Write a compact log file


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