On 2/16/13 8:37 PM, aixintiankong wrote:
Forwarding messages
From: aixintiankong
Date: 2013-02-16 23:54:51
To: gmx-users@gromacs.org
Subject: some waters in active site of receptor
Dear,
there are three waters in active site of receptor, mediating the binding
Forwarding messages
From: aixintiankong
Date: 2013-02-16 23:54:51
To: gmx-users@gromacs.org
Subject: some waters in active site of receptor
Dear,
there are three waters in active site of receptor, mediating the binding
of ligand with target protein. i want to study
Hi!
I have problem in running gromacs 4.6 in PBS queue...
I end up with error:
[n370:03036] [[19430,0],0]-[[19430,1],8] mca_oob_tcp_msg_recv: readv
failed: Connection reset by peer (104)
--
mpirun noticed that process rank 1
Hi
if you found optimum size for your protein , you must use VMD ---> Tk console ,
I done it
for commands, please see manual of VMD or mailing list.
Best Regards
Hamid Mosaddeghi
From: Tsjerk Wassenaar
To: Discussion list for GROMACS users
Sent: Saturda
Hi KT,
If you set a box in any way, editconf writes the size of the box in
the input file, the dimensions of the system and the size of the
resulting box.
Cheers,
Tsjerk
On Sat, Feb 16, 2013 at 10:42 AM, Kieu Thu Nguyen wrote:
> Hi,
>
> What is the specific editconf command should i use to cal
http://www.gromacs.org/Documentation/How-tos/Constant_pH_Simulation
On Wed, Feb 13, 2013 at 2:12 PM, Sathish Kumar wrote:
> Hai,
>I need to do simulation of protein at pH 12.I am unable to do
> that can you please tell me how to do and how to set up pH conditions.
>
Hi,
What is the specific editconf command should i use to calculate the
dimensions of fitting box of the protein ?
Thanks and regards,
KT
On Fri, Feb 8, 2013 at 2:03 PM, Kieu Thu Nguyen wrote:
> Thank Tsjerk ! I mean that i want to determine the dimensions (x, y, z) of
> the protein
>
>
> On F
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