mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-23 10:39:58 +00:00
Added mol2rtp
This commit is contained in:
24
mol2rtp/README
Normal file
24
mol2rtp/README
Normal file
@ -0,0 +1,24 @@
|
||||
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
|
Reference in New Issue
Block a user