Files
moldyn/mol2rtp
2012-12-17 14:41:26 +04:00
..
2012-12-17 14:39:32 +04:00
2012-12-17 14:41:26 +04:00

                    mol2rtp 
Version:                                       1.0
Author:                Evgeniy Alexeev aka arcanis
Email:                         esalexeev@gmail.com


mol2rtp convert *.mol2 file in GROMACS topology
file (*.rtp).

Usage:           
                    mol2rtp [MOL2.FILE] [RTP.FILE]
For example:
                      mol2rtp exmpl.mol2 exmpl.rtp

NOTE: You must edit molecular mechanics atom types 
in output *.rtp-file, because atom types in *.mol2
file don't match GROMACS atom types.


Compile:
                          gcc mol2rtp.c -o mol2rtp
Dependence:
    * gcc
    * libs: string.h, stdlib.h, stdio.h