[gmx-users] Peptide folding simulation

2012-07-09 Thread intra\sa175950
Hi To see folding events in your (very) long peptide in explicit solvent, without doing long MD ( 100 ns), you will need to use more complex MD approach such as REMD or metadynamics. REMD is implemented in gromacs, but for the latter one, you can use plumed with GROMACS. See for example

Re: [gmx-users] Peptide folding simulation

2012-07-09 Thread Justin A. Lemkul
On 7/9/12 12:02 AM, bharat gupta wrote: Hi, I have been trying to study folding of a peptide 24 residues long. I did a simulation of 50 ns with explicit solvent, CHARMM FF, but I was not able to find even a single folding event. Then I decided use explicit solvent for simulation and I

[gmx-users] Peptide folding simulation

2012-07-08 Thread bharat gupta
Hi, I have been trying to study folding of a peptide 24 residues long. I did a simulation of 50 ns with explicit solvent, CHARMM FF, but I was not able to find even a single folding event. Then I decided use explicit solvent for simulation and I again simulated the peptide for 100 ns . This