[gmx-users] GaussView 4.0 and ITP adjuster

[Dr. Vitaly Chaban]

"First we built their 3D structures in the *.pdb format using Gauss View
4.0 and Frisch et al.
[30<http://www.hindawi.com/journals/chem/2013/803151/#B30>]
and submitted them to energy minimization with Frisch et al.
[30<http://www.hindawi.com/journals/chem/2013/803151/#B30>]
using the algorithm B3LYP/3-21G with charge chelpg, in order to generate
their *.out files."

What does this have to do with gromacs topologies?



Dr. Vitaly V. Chaban


On Mon, Sep 9, 2013 at 12:53 PM, MUSYOKA THOMMAS <
mutemibiochemistry at gmail.com> wrote:

> Hi Dr,
> Check that link and see the role of GaussView in GROMACS.
> Thank you.
> http://www.hindawi.com/journals/chem/2013/803151/
>
>
> On Mon, Sep 9, 2013 at 12:46 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:
>
>> Hmmm....
>>
>> GaussView is a supplement to Gaussian to prepare input files and visualize
>> some (but far not all) results. Of course, it has nothing to do with
>> gromacs and its topologies.
>>
>> Or, do I misunderstand you?
>>
>>
>> Dr. Vitaly V. Chaban
>>
>>
>> On Sun, Sep 8, 2013 at 1:29 PM, MUSYOKA THOMMAS <
>> mutemibiochemistry at gmail.com> wrote:
>>
>> > Dear Users,
>> > I am trying to run Protein-Ligand MD simulations using GROMACS.
>> However, i
>> > seem to be lost in building correct ligand topologies. I came across an
>> > article explaining that the above mentioned softwares can be used to
>> build
>> > a ligand topology file that can act as a guide in allocating correct
>> > charges and charge groups. Is there anyone who have used them before? If
>> > you have, would you kindly help me in finding my way especially in
>> > generating .out files using the GaussView.
>> >
>> >
>> >
>> > Thank you.
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>
>
>
> --
> *MUSYOKA THOMMAS MUTEMI
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