Hi Prof. Case,
Thanks a lot for your reply. I started an MD with a bond restraint between HEME
Fe and HIS NE2. However, this makes the groups rotate in a plane keeping the
distance same but angles are distorted. Is it a good option to impose angle
restraints as well to mimic the condition in CHARMM.
My goal is the overall conformational study of the protein and I am really not
interested in the electronic details of the HEME-HIS. All I want is to keep this
moiety unchanged.
Thanks a lot again.
Best Regards,
Moitrayee
> On Sat, Nov 16, 2013, moitrayee.mbu.iisc.ernet.in wrote:
>>
>> However, it seems that tleap has no function to add a new angle or
>> delete one.
>
> This is correct: tleap determines the angles from the bond list: two atoms
> bonded to a common third atom automatically generates an angle term. Amber
> apparently does not work in the same way that CHARMM does in this respect.
>
> ...regards...dac
>
>
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Received on Sat Nov 16 2013 - 13:00:02 PST
