Added mol2rtp

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arcan1s
2012-12-17 14:39:32 +04:00
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commit 1db71b4130
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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
* lib: string.h, stdlib.c, stdio.h