Re: [gmx-users] rotacf error

2019-12-15 Thread Mario Andres Rodriguez Pineda
How I can remove the prolines, I have 6 in the protein... Em dom., 15 de dez. de 2019 às 03:10, David van der Spoel < sp...@xray.bmc.uu.se> escreveu: > Den 2019-12-15 kl. 04:13, skrev Mario Andres Rodriguez Pineda: > > Hi all > > I want to calculate the order parameter of the NH vector for each

Re: [gmx-users] rotacf error

2019-12-15 Thread David van der Spoel
Den 2019-12-15 kl. 04:13, skrev Mario Andres Rodriguez Pineda: Hi all I want to calculate the order parameter of the NH vector for each amino acids of a protein in a gromacs trajectory for compare with NMR experimental data. I found that it can be calculated using rotacf to calculate the correl

[gmx-users] rotacf error

2019-12-14 Thread Mario Andres Rodriguez Pineda
Hi all I want to calculate the order parameter of the NH vector for each amino acids of a protein in a gromacs trajectory for compare with NMR experimental data. I found that it can be calculated using rotacf to calculate the correlation time, when trying to run the program I get an error. In the