Re: Charmm is not free so how to learn it

From: jfgaff_at_ncsu.edu
Date: Sun Jun 15 2008 - 18:51:19 CDT

>There are electronic structure programs free on-line which you should be
able to utilize in order to determine force filed parameters. One that I
use use ORCA, via
http://www.thch.uni-bonn.de/tc/orca/index.php?option=com_content&task=view&id=1&Itemid=2

All you need is to determine the internal coordinates and the F-matrix

 The main things you will need to know is how the forcefield is
> calibrated (search for Alex McKerell's work on this) and the
> mathematics behind the forcefield which I think is pretty standard for
> MM forcefields but is probably also detailed in Alex McKerell's work.
>
> As for free CHarMM, it should be said that you're unlikely to get an
> answer on this here, especially since some of the charmm developers
> are on here... it's not that expensive if you are in academic
> research, and a new version is due in august (ish) but it's by far and
> away one of the most annoying packages I've ever used, NAMD is far
> simpler!
>
> Phil Peartree
> University of Manchester
>
>
> Quoting abhijit ramachandran <abhi_adroit_at_yahoo.com>:
>
>> Hi all
>>
>> I am new to NAMD and i had previous question about how to calibrate
>> a force field and it was suggested that i understand charmm, but
>> unfortunately i found out online that it was not a free software, so
>> how can i learn it, since i was planning to go through its exercise
>> and then move onto NAMD to configure the force field, so any
>> suggestions on how can i learn understand CHARMM usage or how can i
>> download it for free from somewhere, please reply. Thanks !!!
>>
>> Abhijit R
>>
>>
>>
>
>
>
>

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