Hi Rakesh,
The major difference between the different numbered versions of the Xvv file is support for energy/entropy decomposition in 3D-RISM. For 3D-RISM to carry out the temperature derivatives required for energy/entropy decomposition, it needs the temperature derivative of the solvent susceptibility function and a couple of other values. This was added in later versions of rism1d and the Xvv files were updated to accommodate this and fix some minor issues.
In practice, if you use the current version of AmberTools you won’t need to worry about the Xvv version number. Temperature derivatives are on by default in rism1d, so you will have access to all of the features in 3D-RISM.
As Dave said, supplying initial guesses to 3D-RISM is not an option at present.
Tyler
> On Jul 26, 2017, at 12:13 AM, Rakesh Srivastava <allahabad.21.gmail.com> wrote:
>
> Thanks David.
>
> Rakesh Srivastava
> Research Fellow
> School of Computational & Integrative Sciences
> Jawaharlal Nehru University, New Delhi-110067
> India
>
>
> On Wed, Jul 26, 2017 at 12:41 PM, David Cerutti <dscerutti.gmail.com> wrote:
>
>> Tyler can help you more than I can, but for a baseline the different .xvv
>> files describe the correlation functions computed for different types of
>> solvent (TIP-3P, SPC/E) based on equilibrium MD simulations. My developing
>> understanding is that 1D-RISM then computes results based on the data in
>> those files that can then be applied to the 3D-RISM problem. Initial
>> guesses for the 3D-RISM solutions are not available at the moment, so far
>> as I know.
>>
>> On Wed, Jul 26, 2017 at 1:55 AM, Rakesh Srivastava <allahabad.21.gmail.com
>>>
>> wrote:
>>
>>> Hello everyone,
>>>
>>> I want to know what are the basic differences among various versions of
>>> .xvv file of solvent description because --polarDecomp option uses higher
>>> versions. Another thing I want to know, is there any option to provide
>>> initial guess of the solution to numerical solver in 3D RISM ?
>>>
>>> Thanks in advance.
>>>
>>> Rakesh Srivastava
>>> Research Fellow
>>> School of Computational & Integrative Sciences
>>> Jawaharlal Nehru University, New Delhi-110067
>>> India
>>> _______________________________________________
>>> AMBER mailing list
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>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
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Received on Wed Jul 26 2017 - 09:30:03 PDT
