[gmx-users] Nonbonded energy Protein-Ligands

2011-10-31 Thread Steven Neumann
Dear Gmx Users, My system consists of 10 ligands and protein. I am calculating the hydrogen bonds between each residue and my ligands (LIG). The overall charge of each ligand is zero. I used: g_hbond -f md2.trr -s md2.tpr -n SystemGRP.ndx -num RESIDUEwithLigandsHbond.xvg And I found one residue

Re: [gmx-users] Nonbonded energy Protein-Ligands

2011-10-31 Thread Mark Abraham
On 31/10/2011 10:19 PM, Steven Neumann wrote: Dear Gmx Users, My system consists of 10 ligands and protein. I am calculating the hydrogen bonds between each residue and my ligands (LIG). The overall charge of each ligand is zero. I used: g_hbond -f md2.trr -s md2.tpr -n SystemGRP.ndx -num