[gmx-users] amber forcefield

Justin Lemkul jalemkul at vt.edu
Fri Dec 28 14:16:03 CET 2012

On 12/28/12 2:24 AM, Shine A wrote:
> sir,
>     I am studying the dynamics of membrane protein.I want to use amber force
> field.Then what changes should I make in the ffnonbonded.itp and
> ffbonded.itp?Is it similar as in Justin manual?Is it necessary to convert
> C6 and C12 values in lipid.itp(for gromos) to values in terms of sigma and
> epsilon(for amber).

The parameters in lipid.itp are not compatible with the AMBER force fields. 
There are published parameters for several lipid types using AMBER/GAFF 
parameters.  You should look into those.  If the lipid parameters require new 
nonbonded or bonded parameters, then those need to either be declared in the 
force field itself or in the lipid topology.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list