[gmx-users] reg pulling of o2 towards fe atom
scvsankar_agr at yahoo.com
Tue Apr 26 17:58:37 CEST 2011
Dear gmx user,
i wanted to simulate cooperativity effect of heamoglobin through steered MD for that i need to pull oxygen molecule at the same time Fe atom of phorphyrin ring (protruding above the plane of Phorphyrin ring in the initial PDB) should go to the plane of phorphyrin ring (that is movement of both Fe and oxygen with different rate ) without any reference group for pulling
Is it possible in gromacs?
thanks in advance
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