Hi,
I want to compile GROMACS to support CUDA.
First I do a cmake:
CMAKE_PREFIX_PATH=/scratch/ihpc/ihpczidj/local/bin/:/usr/local/CUDA/5.0/
cmake ../gromacs-4.6 -DGMX_GPU=ON -DGMX_MPI=ON -DGMX_THREAD_MPI=OFF
-DGMX_OPENMP=ON -DBUILD_SHARED_LIBS=OFF
-DCMAKE_INSTALL_PREFIX=/scratch/ihpc/ihpczidj/
Hi Everyone,
I've been looking running MD simulations on heme containing P450s using the
AMBER99 force field however have bee having a hard time generating or
finding a usable topology file for the heme cofactor.
Does anyone have any recommendations for heme topology files and how to use
them?
T
Great, thank you that did the trick. My fault for not realizing this
earlier.
Best,
Reid
On Sun, May 26, 2013 at 2:12 AM, Tsjerk Wassenaar wrote:
> No, the residue names are the those from the .top file. But that's not the
> same as the moleculetypes. You have to change the residue names in th
Hi, Erik
Thank you very much!Thank you!
maggin
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Dear Gromacs users,
There is a problem with entropy calculations with g_anaeig.
I have 3 runs 100 ns each.
Entropy for each run (Protein-H) is round 31000 J/mol K (100 ns)
If I use trjcat to connect two trajectories it is 26000 J/mol K (200 ns)
For three connect trajectories it is round 19000 J/
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