Hi Fred,
Have you tried
http://www.charmm-gui.org/ ? I think this is the easiest way to walk
through setting up input files, and you can have it generate input files
for several different programs.
Cheers,
Alex
On Tue, Aug 4, 2020 at 4:07 AM Fred Vellieux
wrote:
> Hello,
>
> I need to perform so
Hi.
You can try namd (https://www.ks.uiuc.edu/Research/namd/) It Is free and
there are good tutorials available. HiH
El mar., 4 de agosto de 2020 3:07, Fred Vellieux <
frederic.velli...@lf1.cuni.cz> escribió:
> Hello,
>
> I need to perform some MD calculations and then trajectories of some
> smal
Fred,
you could use the Academic version of Desmond freely available here:
https://www.deshawresearch.com/resources_desmond.html
The only difference from the commercial version is absence of OPLS3e force
field but you still could use GPU.
вт, 4 авг. 2020 г. в 10:08, Fred Vellieux :
> Hello,
>
>
Hello,
I need to perform some MD calculations and then trajectories of some
small molecules analyzed.
What I have is
1. protein
2. cofactor (FAD)
3. small molecule (either single O2 atom or single Chlorine atom)
4. crystallographic waters
The software I can access is either Gromacs (with yum
