Re: [gmx-users] Converting between cartesian coordinates and torsion angles

2010-11-14 Thread Martin Kamp Jensen
Hi Mark, Thanks (again, again) for your input! On Fri, Nov 12, 2010 at 5:35 PM, Mark Abraham mark.abra...@anu.edu.auwrote: On 13/11/2010 12:49 AM, Martin Kamp Jensen wrote: Hi, As far as I understand, a topology (a .top file) and a conformation (e.g., a .gro file) contain enough

Re: [gmx-users] Converting between cartesian coordinates and torsion angles

2010-11-14 Thread Mark Abraham
On 15/11/2010 4:13 AM, Martin Kamp Jensen wrote: Hi Mark, Thanks (again, again) for your input! On Fri, Nov 12, 2010 at 5:35 PM, Mark Abraham mark.abra...@anu.edu.au mailto:mark.abra...@anu.edu.au wrote: On 13/11/2010 12:49 AM, Martin Kamp Jensen wrote: Hi, As far as I

[gmx-users] Converting between cartesian coordinates and torsion angles

2010-11-12 Thread Martin Kamp Jensen
Hi, As far as I understand, a topology (a .top file) and a conformation (e.g., a .gro file) contain enough information to calculate the torsion angles of that specific conformation. Table 5.5 (page 124) in the GROMACS manual[1] describes possible interactions (which are contained in the

Re: [gmx-users] Converting between cartesian coordinates and torsion angles

2010-11-12 Thread Mark Abraham
On 13/11/2010 12:49 AM, Martin Kamp Jensen wrote: Hi, As far as I understand, a topology (a .top file) and a conformation (e.g., a .gro file) contain enough information to calculate the torsion angles of that specific conformation. Table 5.5 (page 124) in the GROMACS manual[1] describes