READ_TPGPRM

NAME
READ_TPGPRM - Read parameter and topology file

SYNOPSIS
READ_TPGPRM filename [no_warning]

DESCRIPTION
The command reads the force field parameters and topology file filename. Starting form release 6.0, the parameters and topology file is a text file for ensuring portability. This file contains the topology and force field parameters tables. It is created with the commands WRITE_TPGPRM_BIN, READ_TPG_ASCII and READ_PRM_ASCII. The tables contained in file filename are associated only with the current solute molecule(s) and can only be used for that (those) molecule(s). In alternative to the command READ_TPGPRM, READ_TPG_ASCII and READ_PRM_ASCII, which read the general formatted topology and parameters files, can be used. Since the use of the latter commands implies the calculation of the topology and parameters tables for the current solute molecule, it is advisable to use them only a first time to create the unformatted file read by READ_TPGPRM. When READ_TPGPRM is entered, all the topology of the system is read in from the specified file and the topology commands such as JOIN_SOLUTE JOIN_SOLVENT or ADD_TPG are ignored. Also the environments &SOLUTE, &SOLVENT, &SETUP need not to be specified.

EXAMPLES

&PARAMETERS
   READ_TPGPRM_BIN  benz.prmtpg
&END
&SIMULATION
    ...
&END
&INOUT 
   RESTART         50.0    OPEN     benz.rst
&END 
&INTEGRATOR
    ...
&END
&POTENTIAL
    .. 
&END
&RUN
   CONTROL     1
    ..
&END

In this example all topology information and the coordinates of all atoms in the system are taken in care by only three directives: READ_TPGPRM_BIN, RESTART, CONTROL. The files benz.prmtpg and benz.rst which contains the topology and the coordinates, respectively must have been produced with a previous run.