R: [gmx-users] metadynamics

Hi, have look to: http://www.plumed-code.org/ and Andrea Spitaleri PhD Dulbecco Telethon Institute Center of Genomics, BioInformatics and BioStatistics Basilica San Raffaele, 3P 34R Via Olgettina 58 20132 Milano (Italy) http://sites.google.com/site/andreaspitaleri/ www.biomolnmr.org Tel: 0039-0

R: [gmx-users] Metadynamics with Esential Dynamics Sampling

Hi, I suggest you to visit the plumed webpage and ask to the mailing list. http://www.plumed-code.org/ best and Andrea Spitaleri PhD Dulbecco Telethon Institute Center of Genomics, BioInformatics and BioStatistics Basilica San Raffaele, 3P 34R Via Olgettina 58 20132 Milano (Italy) http://sit

R: [gmx-users] xtc corrupted during REMD

[gmx-users] xtc corrupted during REMD On 21/11/2010 2:34 AM, Spitaleri Andrea wrote: > Hi there, > I am encountering a weird problem with a REMD simulation using 4.5.3. The > total simulation is 50ns with 5 replica, and I do in two runs: 25ns and then > continuing to 50ns (wallti

[gmx-users] xtc corrupted during REMD

Hi there, I am encountering a weird problem with a REMD simulation using 4.5.3. The total simulation is 50ns with 5 replica, and I do in two runs: 25ns and then continuing to 50ns (walltime queue). The first run is okay, the continue run (the last 25ns) randomly make some xtc files corrupted (fr

R: [gmx-users] remd with disre in gmx4.0.7

users-boun...@gromacs.org] per conto di Mark Abraham [mark.abra...@anu.edu.au] Inviato: giovedì 14 ottobre 2010 3.16 A: Discussion list for GROMACS users Oggetto: Re: [gmx-users] remd with disre in gmx4.0.7 On 14/10/2010 12:09 PM, Justin A. Lemkul wrote: > > > Spi

[gmx-users] remd with disre in gmx4.0.7

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R: [gmx-users] Conformational sampling

Dear Nisha, have look to the plumed plugin in gromacs: http://merlino.mi.infn.it/~plumed/PLUMED/Home.html you can perform US and Metadynamics calculations. Hope it helps and Andrea Spitaleri PhD Dulbecco Telethon Institute Center of G

R: [gmx-users] Supercomputing Center

Hi there, for european users you may think to apply to hpc-europa (http://www.hpc-europa.eu/) and http://www.deisa.eu/ Regards andrea --- Andrea Spitaleri PhD Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Mil