> On Feb 4, 2015, at 4:30 AM, Swithin Hanosh <swithinhanosh.gmail.com> wrote:
>
> Dear Pengfei Li ,
>
> Thanks for the answer. When I used the
> above mentioned command , I received the message showing that "g03
> :command not found". I want to know whether Gaussian03 program is
> inbuilt in amber14 or it is has to be installed separately. If
> Gaussian is commercial software, it will be helpful if you can
> mention any free alternatives to the Gaussian.
Gaussian is a different, commercial program with a very restrictive end-user license agreement (
http://www.gaussian.com/ <
http://www.gaussian.com/>). Many of its alternatives are also commercial (e.g., Q-Chem). There are programs that run electronic structure calculations that are free or open source, but it probably won’t do everything that Gaussian does. Wikipedia has a pretty large list with a nice comparison of capabilities, including the licensing:
http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software <
http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software>
Common alternatives that I’m familiar with that are freely available are GAMESS, MPQC, NWChem, and Orca (GAMESS, NWChem and Orca are interfaced with Amber, I believe). However, I *think* MCPB/MTK++ only supports Gaussian for use in metal center parameter derivation. R.E.D. tools supports atom typing and RESP charge fitting through the use of GAMESS, but I don’t think it will derive force constants and other parameters for the bonded terms.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Feb 04 2015 - 02:30:05 PST
