Hi,
I need to make my bond angles very stiff so when setting restraints I have
to use very high force constants, but the trick is it seems to me the
smallest timestep available is 1 fs. Therefore, I'm thinking about fix all
angles involving hydrogen atoms for I will not need to change them to remove
the highest frequencies in bong angle calculations. There is a swich "NTF"
in amber, when it is set to 4, it means calculation of all bonds and bond
angles involving H atoms will be omitted. I am wondering whether it will
cause some problem when I am simulating PMF.
Thanks a lot!
Best Regards,
Li
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Received on Tue May 31 2005 - 16:53:03 PDT
