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 - 12:30:03 PDT
