On Fri, Aug 11, 2006, Jianhui wrote:
>
> I had the ERROR message like this: Flag "SOLVENT_POINTERS" not found in PARM
> file when I am using AMBER8 to run MD under constant pressure.
>
> What I did is the following:
> Build a AOT reverse micelle (RM) system and put water and sodium ions inside
> the RM, solvent this unit with isooctane, then saveamberparm the prmtop and
> inpcrd file. Do minimization, run MD under constant volumn to heat the
> system up, then run MD under constant pressure and the problem popup.
>
I think we will need some more information. First, see if there is a
SOLVENT_POINTERS section (also an ATOMS_PER_MOLECULE) section in your prmtop
file. If not, we need to know exactly what commands you gave to leap,
especially for the "solvent this unit with isooctane) step. Also, please
indicate which version of the code you are using.
...thanks....dac
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Received on Wed Aug 16 2006 - 06:07:06 PDT
