Re: [gmx-users] Fragmentation of molecule during final md

On 26/07/2012 4:47 PM, radhika jaswal wrote: Hi all, I ran a simulation of a molecule in box. The molecule was intact during the position restraint step, bit after the final md of 1 ns it broke down into 2 parts. I am using the GroMACS version 4.5.4 and Berendsen thermostat with ref_t = 300 K

[gmx-users] Fragmentation of molecule during final md

Hi all, I ran a simulation of a molecule in box. The molecule was intact during the position restraint step, bit after the final md of 1 ns it broke down into 2 parts. I am using the GroMACS version 4.5.4 and Berendsen thermostat with ref_t = 300 K. What could be the reasons for this fragmentat