gmx-users

Messages by Date

2013/07/29 [gmx-users] energy conservation / frozen atoms S. Alireza Bagherzadeh
2013/07/29 Re: [gmx-users] Re: problem in g_membed Justin Lemkul
2013/07/29 [gmx-users] RE: Umbrella sampling question Christopher Neale
2013/07/29 [gmx-users] Re: problem in g_membed pavithrakb
2013/07/29 Re: [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Mark Abraham
2013/07/29 [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Jacob Pessin
2013/07/29 Re: [gmx-users] constant force pulling Justin Lemkul
2013/07/29 Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
2013/07/29 [gmx-users] constant force pulling kim2811
2013/07/29 Re: [gmx-users] Running GROMACS on mini GPU cluster Szilárd Páll
2013/07/29 Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
2013/07/29 Re: [gmx-users] Re: problem in g_membed Justin Lemkul
2013/07/29 [gmx-users] Re: problem in g_membed pavithrakb
2013/07/29 Re: [gmx-users] How do I monitor dynamics of helices and domain rotation? Mark Abraham
2013/07/29 Re: [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Justin Lemkul
2013/07/29 [gmx-users] Net charge in implicit solvent simulations saber naderi
2013/07/29 [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Jonathan Saboury
2013/07/29 Re: [gmx-users] Re: problem in g_membed Justin Lemkul
2013/07/29 Re: [gmx-users] Re: problem in g_membed Albert
2013/07/29 [gmx-users] Re: problem in g_membed pavithrakb
2013/07/28 [gmx-users] How do I monitor dynamics of helices and domain rotation? jayant james
2013/07/28 [gmx-users] Discrepancy between RDF and Hbonds results George Patargias
2013/07/28 Re: [gmx-users] fftw Mark Abraham
2013/07/28 [gmx-users] fftw Atila Petrosian
2013/07/27 Re:Re: [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
2013/07/27 Re: [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. Justin Lemkul
2013/07/27 Re: Aw: [gmx-users] Free Energy Simulations in Parallel Justin Lemkul
2013/07/27 [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
2013/07/27 Aw: [gmx-users] Free Energy Simulations in Parallel lloyd riggs
2013/07/26 Re: Aw: [gmx-users] unable to equilibrate pressure in npt amin
2013/07/26 Re: [gmx-users] Free Energy Calculations in Parallel Justin Lemkul
2013/07/26 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/26 [gmx-users] Free Energy Simulations in Parallel Quintin Sheridan
2013/07/26 [gmx-users] Free Energy Calculations in Parallel Quintin Sheridan
2013/07/26 [gmx-users] Re: Limitations of simulations? Jonathan Saboury
2013/07/26 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/26 Re: Fw: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
2013/07/26 Re: Fw: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
2013/07/26 Fw: [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
2013/07/26 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/26 [gmx-users] Reminder about US GROMACS workshop + soliciting presenters for talks and tutorials Michael Shirts
2013/07/26 Re: [gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
2013/07/26 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/26 R: Re: [gmx-users] Rotation Constraints - PMF - external potential battis...@libero.it
2013/07/25 Re: [gmx-users] Running GROMACS on mini GPU cluster Justin Lemkul
2013/07/25 [gmx-users] Running GROMACS on mini GPU cluster Tim Moore
2013/07/25 Re: [gmx-users] Index error Justin Lemkul
2013/07/25 Re: [gmx-users] Axis of the box in Gromacs Mark Abraham
2013/07/25 [gmx-users] Axis of the box in Gromacs Neha
2013/07/25 [gmx-users] Re: gmx-users Digest, Vol 111, Issue 112 Collins Nganou
2013/07/25 Aw: [gmx-users] unable to equilibrate pressure in npt lloyd riggs
2013/07/25 [gmx-users] unable to equilibrate pressure in npt amin
2013/07/25 [gmx-users] Gromacs on Rescale Joris Poort
2013/07/25 [gmx-users] how to set charge 0 in the source code for PME Shi, Yu (shiy4)
2013/07/25 Re: [gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
2013/07/25 Re: [gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
2013/07/25 Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
2013/07/25 [gmx-users] creating a checkpoint file Kavyashree M
2013/07/25 Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
2013/07/25 Re: [gmx-users] filling missing param values gromacs query
2013/07/25 Re: [gmx-users] filling missing param values Justin Lemkul
2013/07/25 Re: [gmx-users] filling missing param values gromacs query
2013/07/25 Re: [gmx-users] filling missing param values Justin Lemkul
2013/07/25 [gmx-users] filling missing param values gromacs query
2013/07/25 [gmx-users] Re: Umbrella Sampling _ pulled ion Thomas Schlesier
2013/07/25 Re: [gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
2013/07/25 Re: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
2013/07/25 Re: [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
2013/07/25 Re: [gmx-users] binding energy for membrane system Justin Lemkul
2013/07/25 Re: [gmx-users] Re: Limitations of simulations? Justin Lemkul
2013/07/25 Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
2013/07/25 [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
2013/07/25 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/25 Re: [gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
2013/07/25 Re: [gmx-users] OpenSuse 12.1 + CUDA Installation Error Mirco Wahab
2013/07/24 [gmx-users] coupling to center of mass sreelakshmi ramesh
2013/07/24 [gmx-users] binding energy for membrane system Albert
2013/07/24 [gmx-users] (no subject) Jonathan Saboury
2013/07/24 [gmx-users] Re: Limitations of simulations? Jonathan Saboury
2013/07/24 Re: [gmx-users] OpenSuse 12.1 + CUDA Installation Error Carlos Bueno
2013/07/24 Re: [gmx-users] Limitations of simulations? Justin Lemkul
2013/07/24 [gmx-users] Limitations of simulations? Jonathan Saboury
2013/07/24 Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
2013/07/24 [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
2013/07/24 Re: [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
2013/07/24 R: Re: [gmx-users] Rotation Constraints - PMF - external potential battis...@libero.it
2013/07/24 Re: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
2013/07/24 [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
2013/07/24 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/24 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/24 Re: [gmx-users] interaction energy using g_enemat Justin Lemkul
2013/07/24 Re: [gmx-users] Index error Justin Lemkul
2013/07/24 [gmx-users] Index error Collins Nganou
2013/07/24 Re: [gmx-users] OpenSuse 12.1 + CUDA Installation Error Mirco Wahab
2013/07/24 R: Re: [gmx-users] Rotation Constraints - PMF + rerun battis...@libero.it
2013/07/24 [gmx-users] interaction energy using g_enemat Poojari, Chetan
2013/07/24 Re: [gmx-users] membrane simulations Justin Lemkul
2013/07/24 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/24 Re: [gmx-users] Limitations of simulations? Justin Lemkul
2013/07/24 Re: [gmx-users] Rotation Constraints - PMF + rerun Carsten Kutzner
2013/07/24 Re: [gmx-users] Limitations of simulations? David van der Spoel
2013/07/24 R: Re: [gmx-users] Rotation Constraints - PMF + rerun battis...@libero.it
2013/07/24 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/24 [gmx-users] In g_dos, how to calculate the DoS of a certain group in system? ????
2013/07/24 [gmx-users] Fábio Filippi Matioli Unsubscribe Jonathan Saboury
2013/07/24 Re: [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file bipin singh
2013/07/24 Re: [gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
2013/07/23 [gmx-users] membrane simulations Sathish Kumar
2013/07/23 RE: [gmx-users] Limitations of simulations? Fábio Filippi Matioli
2013/07/23 [gmx-users] Limitations of simulations? Jonathan Saboury
2013/07/23 [gmx-users] Re: editconf: Invalid command line argument: –f Jonathan Saboury
2013/07/23 [gmx-users] freez gropus Sathish Kumar
2013/07/23 [gmx-users] OpenSuse 12.1 + CUDA Installation Error Carlos Bueno
2013/07/23 [gmx-users] Re: Simulating a semi-membrane protein pavithrakb
2013/07/23 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/23 Re: [gmx-users] storage problem during a simulation Mark Abraham
2013/07/23 Re: [gmx-users] storage problem during a simulation Francesco
2013/07/23 Re: [gmx-users] storage problem during a simulation Mark Abraham
2013/07/23 [gmx-users] GROMACS benchmarks (d.dppc, d.lzm, etc.) with V4.6.1 tuccillo
2013/07/23 [gmx-users] Re: gmx-users Digest, Vol 111, Issue 101 Collins Nganou
2013/07/23 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/23 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/23 Re: [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file Justin Lemkul
2013/07/23 [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file bipin singh
2013/07/23 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/23 Re: [gmx-users] Re: Simulating a semi-membrane protein Catarina Santos
2013/07/23 Re: [gmx-users] Re: Simulating a semi-membrane protein Justin Lemkul
2013/07/23 [gmx-users] Re: Simulating a semi-membrane protein pavithrakb
2013/07/23 Re: [gmx-users] Rotation Constraints - PMF Carsten Kutzner
2013/07/23 Re: [gmx-users] how to remove some molecules Justin Lemkul
2013/07/23 Re: [gmx-users] Persistence length of whole DNA molecule mohan maruthi
2013/07/23 Re: [gmx-users] Persistence length of whole DNA molecule rajendra kumar
2013/07/23 [gmx-users] Rotation Constraints - PMF battis...@libero.it
2013/07/23 [gmx-users] storage problem during a simulation Francesco
2013/07/23 Re: [gmx-users] gpu cluster explanation Francesco
2013/07/23 [gmx-users] how to remove some molecules niaz poorgholami
2013/07/23 Re: [gmx-users] how to remove some molecules Justin Lemkul
2013/07/23 [gmx-users] how to remove some molecules niaz poorgholami
2013/07/23 Re: [gmx-users] Re: Simulating a semi-membrane protein Justin Lemkul
2013/07/23 [gmx-users] Persistence length of whole DNA molecule Mohan maruthi sena
2013/07/22 [gmx-users] Re: Simulating a semi-membrane protein pavithrakb
2013/07/22 [gmx-users] Re: Simulating a semi-membrane protein pavithrakb
2013/07/22 Re: [gmx-users] Multi-level parallelization: MPI + OpenMP Éric Germaneau
2013/07/22 Re: [gmx-users] Simulating a semi-membrane protein Justin Lemkul
2013/07/22 [gmx-users] Simulating a semi-membrane protein pavithrakb
2013/07/22 Re: [gmx-users] LAMBADA and InflateGRO2 Catarina Santos
2013/07/22 [gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
2013/07/22 Re: [gmx-users] Re: Problem with Amber99SB-ILDN ff Alan
2013/07/22 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/22 RE: [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/22 Re: [gmx-users] Calculate interaction energy dynamically Justin Lemkul
2013/07/22 Aw: [gmx-users] Calculate interaction energy dynamically lloyd riggs
2013/07/22 Re: [gmx-users] Persistence length calculation using g_polystat Mohan maruthi sena
2013/07/22 Re: [gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only) Luís Pereira
2013/07/22 [gmx-users] Calculate interaction energy dynamically Davit Hakobyan
2013/07/22 Re: [gmx-users] Persistence length calculation using g_polystat rajendra kumar
2013/07/22 Re: [gmx-users] Initial cell size is smaller than the cell size limit.. Justin Lemkul
2013/07/21 [gmx-users] Initial cell size is smaller than the cell size limit.. Kavyashree M
2013/07/21 [gmx-users] Persistence length calculation using g_polystat Mohan maruthi sena
2013/07/21 [gmx-users] LAMBADA and InflateGRO2 Atila Petrosian
2013/07/21 Re: [gmx-users] mdrun error Justin Lemkul
2013/07/20 [gmx-users] mdrun error Collins Nganou
2013/07/20 Re: [gmx-users] velocity-verlet giving nans Elton Carvalho
2013/07/20 Re: [gmx-users] Comparing the simulation Justin Lemkul
2013/07/20 Re: [gmx-users] atomtypes in .n2t Justin Lemkul
2013/07/20 [gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
2013/07/20 [gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
2013/07/20 [gmx-users] Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
2013/07/20 Re: [gmx-users] Comparing the simulation rama david
2013/07/20 [gmx-users] Setting attractive part (C6 parameter) zero in non-bonded parameters Suman Chakrabarty
2013/07/20 [gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only) Suman Chakrabarty
2013/07/20 [gmx-users] old and new versions of gromacs mohammad agha
2013/07/20 [gmx-users] atomtypes in .n2t afsaneh maleki
2013/07/20 Re: [gmx-users] Comparing the simulation Justin Lemkul
2013/07/20 Re: [gmx-users] old and new versions of gromacs Justin Lemkul
2013/07/20 [gmx-users] Comparing the simulation rama david
2013/07/20 Re: [gmx-users] GROMACS 4.6.3 Static Linking Dr. Vitaly Chaban
2013/07/20 [gmx-users] old and new versions of gromacs mohammad agha
2013/07/20 [gmx-users] old and new versions of gromacs mohammad agha
2013/07/19 Re: [gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
2013/07/19 Re: [gmx-users] Generate topology Justin Lemkul
2013/07/19 Re: [gmx-users] Generate topology afsaneh maleki
2013/07/19 Re: [gmx-users] Generate topology -2 Justin Lemkul
2013/07/19 [gmx-users] Generate topology -2 afsaneh maleki
2013/07/19 Re: [gmx-users] Generate topology Justin Lemkul
2013/07/19 [gmx-users] Generate topology afsaneh maleki
2013/07/19 Re: [gmx-users] Generate topology Justin Lemkul
2013/07/19 Re: [gmx-users] Multi-level parallelization: MPI + OpenMP Szilárd Páll
2013/07/19 [gmx-users] Generate topology afsaneh maleki
2013/07/19 Re: [gmx-users] .n2t file format Justin Lemkul
2013/07/19 [gmx-users] .n2t file format afsaneh maleki
2013/07/19 Re: [gmx-users] g_hbond for trajectory without having box information Justin Lemkul
2013/07/19 Re: [gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
2013/07/19 Re: [gmx-users] Multi-level parallelization: MPI + OpenMP Mark Abraham
2013/07/19 Re: [gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
2013/07/19 [gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
2013/07/19 Re: [gmx-users] g_hbond for trajectory without having box information bipin singh
2013/07/19 Aw: Re: [gmx-users] How to calculate enthalpy lloyd riggs
2013/07/19 Re: [gmx-users] g_hbond for trajectory without having box information Justin Lemkul
2013/07/19 Re: [gmx-users] g_hbond for trajectory without having box information bipin singh