Re: other crystal types in NAMD ?

Date: Tue Apr 04 2006 - 13:53:00 CDT

I proposed this as a future implementation in a poll they sent to this list a
while ago, but I haven't heard anything about the subject (yet), so -according
to my experience trying to simulate a hexagonal crystal- you'll have to switch
to CHARMM and bear with it (sorry).

If you decide to go for it, don't forget to pay special attention to the part of
the documentation about the "aligned" and "symmetric" coordinate systems. OR you
can send me a mail if you start banging your head against the wall trying to set
up your cristal (it happens...).

J. Valencia

Quoting Himanshu Khandelia <>:

> Hello !
> Can NAMD work with periodic boundary conditions of different types, (other
> than cubic or orthorhombic) ? For example, a rhombic dodecahedron, or
> hexagonal crystal ? If yes, how does one specify the basis vectors ?
> thanks !
> -Himanshu

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