[AMBER] FW: frcdump for CHARMM

From: Ross Walker <ross.rosswalker.co.uk>
Date: Wed, 16 Jun 2010 08:10:35 -0700

-----Original Message-----
From: Mike Garrahan [mailto:mgarraha.umich.edu]
Sent: Wednesday, June 16, 2010 6:53 AM
To: 'AMBER Mailing List'
Cc: Ross Walker; 'Crowley, Michael'
Subject: Re: [AMBER] frcdump for CHARMM

Thomas wrote:
>> At http://ambermd.org/bugfixes/10.0/bugfix.26 and
>> http://ambermd.org/doc10/AmberTools.pdf it is claimed that c36a2
>> (CHARMM) has a frcdump command which matches the output of a debug
>> option of AMBER.
>>
>> My c36a2 source code (and compiled code) know nothing of frcdump and
>> neither do the CHARMM forums apparently. How does one obtain a CHARMM
>> version which is capable of producing the desired output?

Ross Walker wrote:
> This functionality was added to Prof. Charlie Brooks' Charmm development
> tree and as such should have made it into the main release but clearly
> didn't for reasons I don't know. I am cc'ing Mike Crowley and Mike
Garrahan
> on this who should be able to provide you with the necessary patches or
let
> you know which release version of charmm the functionality was added to.

Charlie added this after c36a2. It's in c36a3 and will be in c36a5 (not
c36a4 - oops). The attached patch can be applied to c36a2.

Mike Garrahan


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Received on Wed Jun 16 2010 - 08:30:03 PDT
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