On 9/01/2012 6:54 PM, Nirmal Prasad wrote:
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
not.
A [moleculetype] cannot have covalent bonds with atoms outside itself.
So whether your HEME group bonds covalently determines what can be found
in a [moleculetype].
Mark
nirmal
On 1/9/12, Mark Abraham<[email protected]> 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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