[gmx-users] rotational autocorrelation function

Hello, I have done COM pulling simulation to pull a small molecule (5-Fluorouracil) through a path. I want to see the rotational freedom for the pulled over molecule during the SMD simulation. Is it meaningful to calculate the rotational autocorrelation for a molecule which observes external force

Re: [gmx-users] Rotational autocorrelation function of molecules using g_rotacf

Andrew DeYoung wrote: Hi, I am new to Gromacs and to the field of molecular dynamics, and I would like to calculate the rotational autocorrelation function of molecules using g_rotacf (http://manual.gromacs.org/online/g_rotacf.html). My system consists of 254 water molecules (so it's a ver

[gmx-users] Rotational autocorrelation function of molecules using g_rotacf

Hi, I am new to Gromacs and to the field of molecular dynamics, and I would like to calculate the rotational autocorrelation function of molecules using g_rotacf (http://manual.gromacs.org/online/g_rotacf.html). My system consists of 254 water molecules (so it's a very tiny system). When I look