Re: [AMBER] Calculating Amber Force fields from Wikipedia

From: M. L. Dodson <>
Date: Mon, 15 Mar 2010 22:45:26 -0500

I really had meant to quit responding to this topic, but what the heck.

On Mon, Mar 15, 2010 at 10:42:50PM -0400, wrote:
> It's really difficult to read other people's source code when
> converting something from one language to another especially porting
> to an object oriented language.
> It would be much easier though to just start from the correct
> equation --with the adjustment conditions if I can determine what
> they are.

I can almost guarantee that you are wrong on this point.

> Is the correct equation out there some where. I'm primarily
> interested in nucleic acids with (I'm learning) implied solvation?
> Should I start from the wikipedia entry and make all the adjustments
> and modfications to the code you mentioned. I don't think I'm going
> to be that successful digging through the source code unless it's
> superbly documented.
> What is your recommendation?

I'll let Ross speak for himself. I think my position is clear.

> Thanks for taking the time to enlighten me of all the problems and
> pitfalls.
> Dan
> -----Original Message-----
> From: Ross Walker <>
> To: 'AMBER Mailing List' <>
> Sent: Mon, Mar 15, 2010 7:16 pm
> Subject: RE: [AMBER] Calculating Amber Force fields from Wikipedia

Elide Ross's excellent dissection of the Wikipedia Amber FF entry.

> Good luck,
> Ross

Maybe you should be talking to the Folding.Home people (Use teh
Google!) They use the Amber FF with another simulation engine. My
understanding of the way they do it is to use leap to generate an
ordinary parameter-topology file for the structure to be simulated.
Then they have a special utility to convert the prmtop file to the
format used by their simulation engine. I am not aware of any other
simulation package that interprets the raw FF files directly (there
may be some, I just don't know of them). They all use the prmtop file
directly or as an intermediate representation of the simulation system
description. Leap is quite fast (especially for systems you are
likely to simulate, i.e., no ions or waters). It would be quite
feasible to run it on a server. If you want to use the prmtop as an
intermediate representation instead of interpreting the raw FF files,
see the nab source code for the readparm function.

Good luck,

Bud Dodson
M. L. Dodson
Business Email: activesitedynamics-at-comcast-dot-net
Personal Email:	mldodson-at-comcast-dot-net
Phone:	eight_three_two-56_three-386_one
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Received on Mon Mar 15 2010 - 21:00:02 PDT
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