Dear Amber users,
Recently I performed liquid water dynamics under the periodic
boundary condition in the NVT ensemble using the "iwrap=1". The unit cell
of water box contains 128 SPC/FW water molecules. I need to remove the
effect of "iwrap=1" in the trajectory before the diffusion coefficient is
calculated. I want to make it using the cpptraj, and my cpptraj input is
the following
trajin md1.crd
trajin md2.crd
trajin md3.crd
trajin md4.crd
trajin md5.crd
trajin md6.crd
unwrap :1-128
center :1-128 mass origin
trajout md_unwrap.crd
However, the water diffusion constant calculated on the md_unwrap.crd
trajectory is larger than the experimental value, and shows a gradual
increasion versus the time. So I want to know if there is anything wrong in
my unwrapping input, and what it should be ?
Thanks a lot !
Best,
Jinfeng
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Received on Sat Sep 15 2018 - 23:00:02 PDT
