Hi Dear Gromacs users,
I have a question about the total charge of a system. I executed pdb2gmx
command which the result is quited below:
"Keeping all generated dihedrals
Making cmap torsions...There are 7808 dihedrals, 591 impropers, 5298 angles
7596 pairs, 2922 bonds and 0 vi
Dear GROMACS users,
I am working on protein-ligand complexes and when I run "mdrun -deffnm nvt.tpr
-v" I run into this error:
Fatal error:
2 particles communicated to PME node 1 are more than 2/3 times the cut-off out
of the domain decomposition cell of their charge group in dimension x.
I foun
Dear GROMACS users,
Hi.
I want to study different protein-drug complexes and I follow the procedure
mentioned in the
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/.
I copied and pasted the positions of each drug to the end of conf.gro and did
other steps. Is thi
Dear Gromacs Users.
I apologize for asking a question that has come up several times by numerous
users in the previous e-mails, but I have read the answers and suggestions to
those posts and I am not still able to solve the problem based on them. It is
completely possible that I am just not
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