Dear suneth,
I prefer GTX 1070 over Tesla K20, higher performance and cheaper than TK20.
You can increase processor core to 10 to 12 or 14 if you have sufficient
budget
Dual Intel Xeon Processor E5-2640 v4 (10C, 2.4GHz, 3.4GHz
Turbo, 2133MHz, 25MB, 90W
Intel C612
64GB (8x8GB) 2400MHz DDR4 RD
Dear all,
I am thinking to buy a workstation to run gromacs. The workstation is with
following specifications. I am not a hardware expert to select the best
configuration to run gromacs more efficiently. Can someone help me to
decide the below configuration is good for running gromacs?
Processor :
Thanks as always Justin!
I'll be learning how to use CGenFF now then!
- Jonathan
On Sun, Mar 12, 2017 at 5:57 PM, Justin Lemkul wrote:
>
>
> On 3/12/17 8:21 PM, Jonathan Saboury wrote:
>
>> Sorry for the delay, I didn't see this email.
>>
>> I don't believe it is a problem with gromacs, but a
On 3/12/17 8:36 PM, Jonathan Saboury wrote:
Hello all,
I generated a 3:1 POPE:POPG bilayer with charmm-gui, ran the minimization,
equilibration, and production runs given. Then I copied the 10ns production
run .gro to a different folder so that I can run it with
charmm36-nov2016.ff instead of
On 3/12/17 8:21 PM, Jonathan Saboury wrote:
Sorry for the delay, I didn't see this email.
I don't believe it is a problem with gromacs, but a problem with
cgenff_charmm2gmx.py from (from
http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/cgenff_charmm2gmx.py
)
cgenff_
Hello all,
I generated a 3:1 POPE:POPG bilayer with charmm-gui, ran the minimization,
equilibration, and production runs given. Then I copied the 10ns production
run .gro to a different folder so that I can run it with
charmm36-nov2016.ff instead of the ff given.
When running the command "gmx_mpi
Sorry for the delay, I didn't see this email.
I don't believe it is a problem with gromacs, but a problem with
cgenff_charmm2gmx.py from (from
http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/cgenff_charmm2gmx.py
)
cgenff_charmm2gmx.py wrote the .pdb atom names from col
Fatemeh Ramezani
On Sunday, 12 March 2017, 20:16, fatemeh ramezani wrote:
Hi
I have a system of protein-gold-ions-water to simulate. The force field which I
use, is Golp-charmm. In this force field two au atoms with mass 0.5 and charge
0.3 (AUC) rotates around the main au atoms (with
Hi
I have a system of protein-gold-ions-water to simulate. The force field which I
use, is Golp-charmm. In this force field two au atoms with mass 0.5 and charge
0.3 (AUC) rotates around the main au atoms (with mass 196.967 and charge -0.3:
AUS)that are freezed during the simulation. from the b
