Re: [gmx-users] Re: Locally Enhanced Sampling with Gromacs

2010-01-27 Thread Ran Friedman
Hi, LES as developed by Elber is available in CHARMM and MOIL. Ran. Massimiliano Bonomi wrote: > Hi! > You may want to try PLUMED, which is the evolution of grometa > > http://merlino.mi.infn.it/~plumed/PLUMED/Home.html > > and can do also steered MD and umbrella sampling. > > Massimiliano > > On

Re: [gmx-users] Re: Locally Enhanced Sampling with Gromacs

2010-01-27 Thread Massimiliano Bonomi
Hi! You may want to try PLUMED, which is the evolution of grometa http://merlino.mi.infn.it/~plumed/PLUMED/Home.html and can do also steered MD and umbrella sampling. Massimiliano On Jan 27, 2010, at 8:48 AM, David van der Spoel wrote: > On 1/27/10 7:49 AM, swa...@ncbs.res.in wrote: >> Dear Dr

Re: [gmx-users] Re: Locally Enhanced Sampling with Gromacs

2010-01-26 Thread David van der Spoel
On 1/27/10 7:49 AM, swa...@ncbs.res.in wrote: Dear Dr. Spoel, I am garduate student in National Centre for Biological Sciences(NCBS-TIFR), India. I am willing to do Locally Enhanced Sampling(LES) in one my research project.I saw few webpages on LES using GROMACS but not able to find any proper d

[gmx-users] Re: Locally Enhanced Sampling with Gromacs

2006-07-08 Thread David van der Spoel
On Thu, 6 Jul 2006, Srivastava, Dhiraj (UMC-Student) wrote: >Hi Dr. Spoel > I am a graduate Student in Department of Chemistry at > University of Missouri-Columbia and want to do Locally Enhanced Sampling > (LES). Can i do it with GROMACS and if yes then how? I am not getting