[gmx-users] Hello

Nirmal Prasad nimmynirmal at gmail.com
Mon Jan 9 08:54:38 CET 2012

Dear Mark,

Thanks for responding.

I am new to Gromacs.

I am working on Cytochrome P 450 proteins, these proteins contain HEME group.

For MD run should I prepare separate protein and HEME group topologies
and reconstruct protein-HEME complex.  Is this procedure is correct or


On 1/9/12, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> On 9/01/2012 6:42 PM, Nirmal Prasad wrote:
>> Hello,
>> I am working on Heme containing proteins, is it necessary to treat
>> Heme group as Ligand.
> What do you mean by "treating as a ligand"?
> Mark
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