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Added Ghemical forcefieild to the psf/pot generator.
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brhr-iwao committed Jun 23, 2016
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14 changes: 6 additions & 8 deletions README.md
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Expand Up @@ -3,25 +3,23 @@ CP2K input generator and output visualizer for Avogadro 1.
It also generates CHARMM-Style Parameter (pot) / Protein Structure File (psf) .

### Description
A generator of [CP2K](http://cp2k.org/) input, [CHARMM](http://www.charmm.org)-style Force Field Parameter (pot) and Protein Structure File (psf) and a [CP2K](http://cp2k.org/) output visualizer for [Avogadro](http://avogadro.cc/) 1.1 (or later).
A generator of [CP2K](http://cp2k.org/) input, [CHARMM](http://www.charmm.org)-style Force Field Parameter (pot) and Protein Structure File (psf) and a [CP2K](http://cp2k.org/) output visualizer for [Avogadro 1](http://avogadro.cc/) .

### Installation
#### Using with precompiled binary

An easy way to use libavogadro1cp2k is to use with precompiled [Avogadro](http://avogadro.cc/) for Windows.

1. Download the Avogadro installer for Windows (Avogadro-1.1.1-win32.exe) from [Sourceforge] (http://sourceforge.net/projects/avogadro/) and install the Avogadro binary on your Windows PC.
1. Download the Avogadro installer for Windows (Avogadro-1.2.0-win32.exe) from [Sourceforge] (http://sourceforge.net/projects/avogadro/) and install the Avogadro binary on your Windows PC.

2. Copy [released cp2kextension.dll] (https://github.com/brhr-iwao/libavogadro1cp2k/releases) to (Avogadro install directory, maybe C:\Program Files\Avogadro)\lib\Avogadro\1_1\ extensions directory.
2. Download [released cp2kextension.zip] (https://github.com/brhr-iwao/libavogadro1cp2k/releases) and unzip it. Copy cp2kextension.dll in For_Avogadro120 directory to (Avogadro install directory, maybe C:\Program Files\Avogadro)\lib\Avogadro\1_2\ extensions directory.

3. In order to use the pot generator, it is necessary to put gaff.dat, which is a plain text file and found in http://archive.ambermd.org/201111/att-0689/gaff.dat, in (Avogadro install directory, maybe C:\Program Files\Avogadro)/bin directory.

4. Launch Avogadro. If you find 'Psf/Pot...' and 'CP2K' entries in 'Extensions' menu, the installation was successful.
3. Launch Avogadro. If you find 'Psf/Pot...' and 'CP2K' entries in 'Extensions' menu, the installation was successful.

#### Compiling with Visual Studio
Here I described only a way to intall on your Windows PC from sources since I worked only on Windows...

1. Build and install Avogadro 1.1.1 (the latest version) from [github master](https://github.com/cryos/avogadro) source codes
1. Build and install Avogadro from [github master](https://github.com/cryos/avogadro) source codes
by following the instruction [Compiling on Windows with MSVC2008](http://avogadro.cc/wiki/Compiling_on_Windows_with_MSVC_2008)
or [Compiling on Windows with MSVC 2010](http://avogadro.cc/wiki/Compiling_on_Windows_with_MSVC_2010) accroding as your environment.

Expand All @@ -30,7 +28,7 @@ or [Compiling on Windows with MSVC 2010](http://avogadro.cc/wiki/Compiling_on_Wi
3. Launch Visual Studio 20XX command prompt, change the current working diretory to (avogadro root)/scripts and execute the command "nmake" or "nmake cp2kextension".

4. If nmake completes successfully, cp2kextension.dll is created in (avogadro root)/scripts/lib (or (avogadro root)/scripts/lib/Release).
Put this dll in (Avogadro install dir, maybe C:/Program Files/Avogadro)/lib/avogadro/1_1/extensions/.
Put this dll in (Avogadro install dir, maybe C:/Program Files/Avogadro)/lib/avogadro/1_2/extensions/.

5. If you get "Psf/Pot..." and "CP2K"entries in Avogadro "Extensions" menu, the installation was successful.

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