From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Aug 05 2005 - 10:54:44 CDT
You *can* use a 2fs timestep only if *all* bonds to hydrogen are rigid.
If any bonds to hydrogen are flexible you must use a 1fs timestep.
-Jim
On Wed, 3 Aug 2005, Stern, Julie wrote:
> Is it wrong to have a timestep of 1 fs
> for rigid bonds if it is only applied to
> waters? Is it still supposed to be at 2 fs.
> The program didn't complain, but I believe it
> does complain if its 1 fs and rigidBond all.
> Please advise. thanks.
>
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