[AMBER] | ERROR: PMEMD does not support intermolecular PRFs!

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Thu, 19 Mar 2015 11:15:30 -0700

Hi all,

I am trying to run an NPT simulation using amber12. I have been able to
minimize and heat the system but during the production run I get the
following error:

| ERROR: PMEMD does not support intermolecular PRFs!

I have looked at the earlier threads on this subject and it seems to be
related to bad prmtop - I am not quite sure how to debug that. I have added
a custom water molecule, WAM, which I have covalently link to a metal site.
I have triangulized the molecule with the following command:

> # add additional bond to the water molecule
set prt.332.H1 pert true
set prt.332.H2 pert true
> # H-H bond
bond prt.332.H1 prt.332.H2

first of all I am not sure what that error means ? Secondly, how to fix it.
I know it is quite vague description at this point but I am not sure what
the problem is - so I can run NVT simulations but I would like to fix this
error as I fear it might be some underlaying issue in the prmtop.

Thanks for any help or suggestions
AMBER mailing list
Received on Thu Mar 19 2015 - 11:30:04 PDT
Custom Search