[gmx-users] Fragmentation of molecule during final md
Mark.Abraham at anu.edu.au
Thu Jul 26 11:04:57 CEST 2012
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. What could be the reasons for this fragmentation?
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