I suggest looking in your leap.log file to see what leap responded when you
asked to solvate the system. if you still have trouble, sharing that part
of the log file along with your leap input may make it easier for people to
help you debug.
On Fri, Dec 11, 2020 at 8:14 AM Amit Sharma (Asstt. Prof., MCARS) <
asharma4.jmi.ac.in> wrote:
> Hi,
>
> I solvated my protein+chromophore system in an OPC water model using 8
> Angstrom OPCBOX.
>
> But, last line of rst7 file does not contain box info. Hence, initial
> minimization (with ntb = 1) is not working. Although, the issue does not
> arise when using a tip3p water box (but, i need to use opc water).
>
> Then, I tried minimization after copying the box info from the pdb, but
> this aswell stops with the following out info
>
> "NFFT1 = 72 NFFT2 = 375 NFFT3 = 375
> Cutoff= 8.000 Tol =0.100E-04
> Ewald Coefficient = 0.34864
> Interpolation order = 4
>
> Ewald PARAMETER RANGE CHECKING:
> parameter alpha: (unit cell angle) has value 0.31095E+04
> This is outside the legal range
> Lower limit: 0.30000E+02 Upper limit: 0.15000E+03
> Check ew_legal.h"
>
> Any suggestions on how to resolve this issue?
>
> Thanks,
>
> Amit
>
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Received on Fri Dec 11 2020 - 05:30:03 PST
