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

From: Roma Mukhopadhyay <roma1988.nmsu.edu>
Date: Sun, 1 Oct 2017 02:48:47 +0000


I am trying to run TI calculations with pmemd . My molecules are solvated in water, where the water molecules are separated with TER cards as well. So when I am using tleap to generate proper prmtop and inpcrd files, but when I try to run the calculation I get the error "

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!

 Input errors occurred. Terminating execution."
Is this issue related to the presence of multiple TER cards in the pdb file containing the initial molecules? If yes how do get rid of this problem.
Please let me know where I am making a mistake and how I can overcome it.


AMBER mailing list
Received on Sat Sep 30 2017 - 20:00:02 PDT
Custom Search