[AMBER] Box info not found in prmtop file

From: Amit Sharma (Asstt. Prof., MCARS) <"Amit>
Date: Fri, 11 Dec 2020 18:43:38 +0530

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 - 05:30:02 PST