[gmx-users] force field

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 23 22:29:58 CET 2012

On 24/01/2012 2:58 AM, lina wrote:
> Hi,
> 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 
you find.


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