OK, thanks Justin.
Best regards
On Fri, Mar 13, 2015 at 1:52 AM, Justin Lemkul jalem...@vt.edu wrote:
On 3/12/15 9:16 AM, Faezeh Pousaneh wrote:
Hi,
Does any one know which force filed contains 'Boron' atom? I need it for
my simulation, molecule sodium tetraphenylborate.
None of
Hi,
Does any one know which force filed contains 'Boron' atom? I need it for
my simulation, molecule sodium tetraphenylborate.
Best regards
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On 3/12/15 9:16 AM, Faezeh Pousaneh wrote:
Hi,
Does any one know which force filed contains 'Boron' atom? I need it for
my simulation, molecule sodium tetraphenylborate.
None of the built-in force fields have boron. So either you need to obtain
parameters that are published or derive
Dear gmx users
I am performing a simulation by gromacs. My ligand molecule has a boron atom
and by topology builder softwares such as prodrg, ATB, swiss param, antechamber
I get an error that boron atom is not supported by this program.
Do you have any propose for solute this problem? How can I
On 10/18/14 3:39 PM, fatemeh ramezani wrote:
Dear gmx users
I am performing a simulation by gromacs. My ligand molecule has a boron atom
and by topology builder softwares such as prodrg, ATB, swiss param, antechamber
I get an error that boron atom is not supported by this program.
Do you
Please keep the discussion on the gmx-users mailing list.
On 10/18/14 5:00 PM, fatemeh ramezani wrote:
Dear Dr. Justin
I have boron parameter from a paper. Can I prepare top file by the below method?
I replace boron atom with carbon in my ligand structure and I get a top file
from prodrg,
