Re: [AMBER] Thermodynamic Integration with pmemd, for explicit solvent models

From: David A Case <>
Date: Sun, 1 Oct 2017 16:08:25 -0400

On Sun, Oct 01, 2017, Roma Mukhopadhyay wrote:
> ERROR: nfft1 must be in the range of 6 to 512!" and "ERROR:
> fft_blk_y_divisor must be in the range of 2 to 1!
> Is this issue related to the presence of multiple TER cards in the pdb
> file containing the initial molecules?


How big is your periodic box? This error likely comes from having a very
large (or possibly, very small) box.


AMBER mailing list
Received on Sun Oct 01 2017 - 13:30:02 PDT
Custom Search