[gmx-users] force field
Mark.Abraham at anu.edu.au
Mon Jan 23 22:29:58 CET 2012
On 24/01/2012 2:58 AM, lina wrote:
> which gromacs force field shares the high "quasi-compatibility" with
> the amber force field.
Force fields are not designed for compatibility, and the exceptions to
this are very rare.
> I checked the heme only exists in gromos and the charmn
> while gbsa only shows in amber and oplsaa,
> truth is that I don't know how to get the gbsa parameter for heme,
Apparently, you want to run an implicit solvation simulation on heme
using AMBER. That may or may not be possible, or easy, depending what
has already been done. Start here
http://www.google.com.au/search?q=heme+amber+force+field and see what
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