RE: [gmx-users] g_rotacf, order parameter S2 problem

2009-01-14 Thread Berk Hess
[gmx-users] g_rotacf, order parameter S2 problem > To: gmx-users@gromacs.org > Date: Wed, 14 Jan 2009 12:23:11 +0100 > > On Sun, 11 Jan 2009 12:50:00 +0800 > Dechang Li wrote: > > Dear all, > > > >I used g_rotacf to calculate the order parameter (S2, N-H bond in

Re: [gmx-users] g_rotacf, order parameter S2 problem

2009-01-14 Thread Xavier Periole
On Sun, 11 Jan 2009 12:50:00 +0800 Dechang Li wrote: Dear all, I used g_rotacf to calculate the order parameter (S2, N-H bond in main chian). Thanks to Xavier Periole's advice, I make the index file and obtained some results. However, some results I got made me puzzling that the order par

Re: [gmx-users] g_rotacf, order parameter S2 problem

2009-01-11 Thread David van der Spoel
Dechang Li wrote: > Dear all, > > I used g_rotacf to calculate the order parameter (S2, N-H bond in > main chian). Thanks to Xavier Periole's advice, I make the index file > and obtained some results. However, some results I got made me puzzling > that the order parameter is negative! Here