Hi!! I am new to short peptide simulations at low temperatures. I want to run a MD of short peptides of 6 - 12 residues at 276 K. For this the scheme I wish to follow is : 1. Run a short energy minimization of the peptide + water system to remove short contacts 2. Equillibrate the system at 2K for 100ps 3. Rum MD with a starting temperature of 2K and finally taking it to 276K in ~ 120ps in 15 annealing points and continue for ~ 50 - 100 ns
Is this OK or do I have to Equilibrate the system at ~298K and in MD take the temp from 2K to 276 K and continue for 50 ns. Please help. Thanks in advance Subhrangshu Supakar India
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