Re: [gmx-users] Running GROMACS in PBS

Triguero, Luciano O wrote: Hello Everyone, I have a small problem here and need your help. Let start telling that I had spend some time trying to solve the problem with the recommendations I found in the internet, however my problem persist. I am running gromacs in a cluster and want to use o

Re: [gmx-users] Missing LJ interaction

Steve Fiedler wrote: Dear all, I have encountered an unexpected behavior in which nonbonding values for close intermolecular pairs do not appear to be always present. I have reduced this problem to the configurational energy of two triatomic isomers. Everything looks OK to me - but you sho

Re: [gmx-users] Running GROMACS in PBS

Triguero, Luciano O wrote: Hello Everyone, I have a small problem here and need your help. Let start telling that I had spend some time trying to solve the problem with the recommendations I found in the internet, however my problem persist. I am running gromacs in a cluster and want to use o

[gmx-users] Running GROMACS in PBS

Hello Everyone, I have a small problem here and need your help. Let start telling that I had spend some time trying to solve the problem with the recommendations I found in the internet, however my problem persist. I am running gromacs in a cluster and want to use one single machine with 4 n

Re: [gmx-users] splitting chains

31 mar 2007 kl. 21.15 skrev özge kül: Hi My question was about my molecule has two chains and I at least (after several analyze graphics)understood the chains are splitting up and then get together when I watched the protein in VMD.The chains get together with SS bonds.I read the manu

[gmx-users] splitting chains

Hi My question was about my molecule has two chains and I at least (after several analyze graphics)understood the chains are splitting up and then get together when I watched the protein in VMD.The chains get together with SS bonds.I read the manual then I got the information about -mer

[gmx-users] Re: bug in ffoplsaanb.itp?

I would be extra cautious before using any of the early OPLS ion parameters which are derived from really early Hartree-Fock calculations.  Note that in standard OPLS usage many of the aforementioned parameters are superceded by OPLS types 406-410 which are aqvist-derived (and therefore are almos

Re:[gmx-users] splitting chains

TED] http://xray.bmc.uu.se/molbiophys -- next part -- An HTML attachment was scrubbed... URL: http://www.gromacs.org/pipermail/gmx-users/attachments/20070331/d17b33c5/attachment.html -- ___ gmx-use