Dear amber users,
I'm trying to apply sander for a molecular dynamics steps of a solvated
peptide after some minimizations steps.
In tleap I've loaded the pdb of the minimized peptide including the
waterbox used during minimization, but when I try to impose ntb=2 I
always get this error:
Flags:
getting new box info from bottom of inpcrd
peek_ewald_inpcrd: Box info not found in inpcrd
Largest sphere to fix in unit cell has radius = 0.000
how can I work in periodic
conditions starting from a water-including pdb? How can I impose my box
dimension?
thank you
Mattia Mori
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Received on Wed Oct 31 2007 - 06:07:35 PDT
