Dear all, I'd like to do folding simulations of a short peptide on membrane surface using REMD using atomistic FF. But the problem is that membrane will disrupt at high temperatures. To maintain the membrane structure, I am thinking the following two methods:
(1) To use different coupling temperature for different groups (e.g., keeping membrane at 323K for all the replicas, but keeping peptide and water with different temperatures). Will this lead to artifact? (2) If this leads to serious artifact, I may need to use constraints on the membrane, as mentioned in the paper from Berkowitz group. Is there any other method for the above problem? Any comments is greatly appreciated, thank you in advance, Cheers, Jianguo
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