[gmx-users] md with multiple ligands

code file: toppush.c, line: 1071 Fatal error: Atoms in the .top are not numbered consecutively from 1 (rather, atomnr = 1, while at-nr = 40) I know that the problem is related to the merging of 4 itp files. Please let me how I should do that. thanking you, with regards, Ansuman Biswas C/O Prof

[gmx-users] Re: gmx-users Digest, Vol 106, Issue 68

=flowed On 2/13/13 5:24 AM, Ansuman Biswas wrote: Dear gromacs users, I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force field. Its a dimeric protein with a MG ion and 2 ligands bound to two active sites. I wish to run the dimer and there would be 4 ligands. I generated

[gmx-users] md with multiple ligands

On 2/13/13 5:24 AM, Ansuman Biswas wrote: Dear gromacs users, I wish to run a protein ligand md in Gromacs 4.5.3 with charmm force field. Its a dimeric protein with a MG ion and 2 ligands bound to two active sites. I wish to run the dimer and there would be 4 ligands. I generated