[gmx-users] remd

Shine A shine.a at iisertvm.ac.in
Mon Jul 8 17:13:55 CEST 2013


   I did an REMD for a peptide using implicit solvent model(8 replica 10 ns
each).The experimental structure of peptide in water look like
betasheet(from circular dichroism). But almost all conformations  from
trajectory look like alpha-helices.Then how I can correlate experimental
and theoretical results.

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