On Sun, Feb 01, 2015, Jorgen Simonsen wrote:
>
> When I look in the parameter file (parm94.dat ) I see that there is a flag
>
> HW OW 0000. 0000. 4. flag for fast
> water
>
> which is for TIP3. If I just rename the residue type and change the charge
> according to some QM computation I get an error that this flags is not
> specified for my new residue type.
Can you give us the exact error message, and also the identity of the program
you are running that gives this message? I' pretty sure the line above is not
just for TIP3P. It is used to help accelerate the code, by skipping LJ
interactions between HW and OW. These are zero for many popular water models.
....dac
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Received on Mon Feb 02 2015 - 05:30:02 PST
