On 4/01/2012 4:57 PM, Robert Hamers wrote:
I'd appreciate any help --
I'm trying to model a small (~ 20-carbon ) molecule linked to a
diamond surface. I got the diamond surface with 1500 atoms working
fine all the way through to the MD simulation and it looks great. But
I'm getting stuck
Thanks-- that clarifies a lot. I hadn't quite realized how much is
assumed about the residue terminii. It seems like I was trying to fit a
square peg into a round hole. I'm going to re-think this and maybe
take a different approach just based on using HETATMs and not trying to
define a
I'd appreciate any help --
I'm trying to model a small (~ 20-carbon ) molecule linked to a diamond
surface. I got the diamond surface with 1500 atoms working fine all
the way through to the MD simulation and it looks great. But I'm
getting stuck on the molecule, which is not a protein but
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