DMAGMIN setup

Compiling DMAGMIN

DMAGMIN can only be compiled using cmake. I do not plan to add a target to the makefile.

Steps to compile

1. Get DMACRYS and place it in svn. There are several version around, not all have the necessary modifications. (for the modifications see DMACRYS_interface
2. Build GMIN using cmake and enable WITH_DMACRYS, see Compiling GMIN using CMAKE.
3. Alternatively, to get all the python functionality and use it with PYGMIN (recommended), compile with WITH_PYTHON enabled. See [Python interface for GMIN/OPTIM]

Running DMAGMIN =

The main dmacrys input file is a .dmain file. It is created using a combination of NEIGHCRYS, gaussian and GDMA. I don't go into details how to create one.

The following steps have to be performed to run it in DMAGMIN:

1. rename the .dmain file to data
2. add DMACRYS in the first line
3. remove the SYMM line
4. add a STOP driectly before STAR PLUTO
5. add all GMIN options before the DMACRYS section (similar to CHARMM interface)

Available keywords

To be written. Most of the functionality is only available in the Python interface which runs at the same speed but is more flexible.

DMA_RANDOMSTART DMACRYS_RANDOMSTART DMA_EXPAND DMACRYS_EXPAND DMA_LSTEP