CHARMM Development Project Forums User Discussion & Questions Installation and Testing selecting CHARMM size with configure script

Hello everybody,

I got the free charmm version which I want to use for setup of MD simulations. I can compile it and it tells me the "Maximum number of ATOMS:" is 360720. So I guess the default charmm size is xxlarge.

However I want to potentially setup larger systems...so I would like to compile a huge version. I tried several things but I just don't know how to setup the charmm size with the configure script and I couldn't find any documentation. Can anybody please tell me how to do this?

Thanks and best regards,

Alexander

So I wrote this post after searching forever...and decided to search one more time after writing the post and promptly found the answer: you don't need to set it during compiling anymore (that is why I didn't find it). The possible number of atoms can now be changed at run-time by using the command (here for 500000 atoms):

dimension chsize 500000

Hope this helps somebody else...

Alexander