Re: [gmx-users] Bond lengths

2017-01-04 Thread Justin Lemkul
On 1/4/17 2:28 AM, suniba shuaib wrote: Dear Users I have performed a 200 ns MD simulation of a protein and a small molecule inhibitor of 30 atoms, using GROMOS 43a1 ff and Gromacs v 5.0. Taking reference from a number of papers and similar systems, I have used LINCS algorithm to constrain all

[gmx-users] Bond lengths

2017-01-03 Thread suniba shuaib
Dear Users I have performed a 200 ns MD simulation of a protein and a small molecule inhibitor of 30 atoms, using GROMOS 43a1 ff and Gromacs v 5.0. Taking reference from a number of papers and similar systems, I have used LINCS algorithm to constrain all bond lengths. I have reported interactions