AMBER Archive (2009)
Subject: RE: [AMBER] Regarding Running QM/MM NEB with PM3-PDDG using Amber10
From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Jul 16 2009 - 22:34:13 CDT
> I have double checked that I am using the addles that came with Amber
> 10. A fresh checkout of Amber 10 was done yesterday and recompiled
> with the same results.
> I notice that the top of the addles output says:
> AMBER8 Module: addles
> set up Locally Enhanced Sampling topology
I suspect this was just overlooked when the code was updated and you have the AMBER 10 version.
Can you possibly send me the files you are using to set this up along with the instructions for how you are doing it so I can try it out myself and check what you are trying?
All the best
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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