Hi Francois,
Let’s say I have a scenario:
I have a molecule A and a molecule B together in one Gaussian input file. While these 2 molecules are separated in space, they possess a hydrogen bond. Therefore, can PyRED fit the charges on molecules A and B separately based on the combined ESP data that I obtained from my Gaussian calculation?
Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences | Nanyang Technological University | Singapore 639798
Tel: (+65) 97967803 | Email: yipy0010.e.ntu.edu.sg | GMT+8h
> On 1 Apr 2015, at 3:07 am, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
> Dear Yip Yew Mun,
>
>> I can't help you with #1, but the answer to #2 is yes. Resp on its own
>> can take in multiple orientations/conformations and fit them
>> simultaneously. You can get some detail on this from the A1 tutorial on
>> the AMBER site
>> (http://ambermd.org/tutorials/advanced/tutorial1/section1.htm).
>> To answer your specific question, you need to extract just the ESP
>> information from the gaussian file (see esp.sh) and then simply concatenate
>> those bits of ESP into a single file.
>
> Some time ago there were 'some' discussions about this tutorial: I
> have no problem writing - rewriting - repeating -
> whatever_is_the_world_used_here that I do not agree with the charge
> derivation procedure, which is presented in this tutorial: I do not
> think this approach should be followed by a new user.
>
> regards, Francois
>
>
>> On Mon, Mar 30, 2015 at 10:26 PM, Yip Yew Mun <yipy0005.gmail.com> wrote:
>>
>>> Hi guys, I have a few questions that have been bothering me for the past
>>> few weeks:
>>>
>>> 1. I downloaded R.E.D tools vIII-5 on an OpenSUSE system, how do I compile
>>> it in order to use it?
>>>
>>> 2. R.E.D tools are able to accept multiple MEPs for multiple molecule resp
>>> fit, can resp itself do the same thing? If so, how do I construct the MEP
>>> data file from all the Gaussian I ran?
>>>
>>> Thanks for all the help, I really needed it. :)
>
>
>
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Received on Tue Mar 31 2015 - 20:30:03 PDT
