gromacs.org_gmx-users
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2020/01/03
Re: [gmx-users] query regarding center of mass removal
Justin Lemkul
2020/01/03
[gmx-users] query regarding center of mass removal
Snehasis Chatterjee
2020/01/03
Re: [gmx-users] Atomic/residue fluctuations in z direction
Justin Lemkul
2020/01/03
Re: [gmx-users] nrexcl value for ions
Justin Lemkul
2020/01/03
Re: [gmx-users] What is the "gen-vel" used for?
Justin Lemkul
2020/01/03
Re: [gmx-users] Position restrain and other error while doing simulation
Navneet Kumar
2020/01/03
Re: [gmx-users] Position restrain and other error while doing simulation
Quyen V. Vu
2020/01/03
Re: [gmx-users] Bilayer exploding with semiisotropic coupling
Namit Chaudhary
2020/01/03
[gmx-users] Bilayer exploding with semiisotropic coupling
Namit Chaudhary
2020/01/03
[gmx-users] Position restrain and other error while doing simulation
Navneet Kumar
2020/01/03
[gmx-users] Atomic/residue fluctuations in z direction
Pradeepa Kumari
2020/01/03
Re: [gmx-users] Extending simulation
Naveen BK
2020/01/03
[gmx-users] Extending simulation
Shradheya R.R. Gupta
2020/01/03
[gmx-users] compressibility values in coarse grained simulations
Deepanshi .
2020/01/02
[gmx-users] specific heat calculation using "gmx dos"
Pragati Sharma
2020/01/02
[gmx-users] nrexcl value for ions
Dhrubajyoti Maji
2020/01/02
Re: [gmx-users] What is the "gen-vel" used for?
Sun Yeping
2020/01/02
Re: [gmx-users] What is the "gen-vel" used for?
Justin Lemkul
2020/01/02
Re: [gmx-users] atom moved too far
Justin Lemkul
2020/01/02
Re: [gmx-users] What is the "gen-vel" used for?
Sun Yeping
2020/01/02
Re: [gmx-users] What is the "gen-vel" used for?
Sun Yeping
2020/01/02
[gmx-users] molecule breakage during minimization
Yogesh Sharma
2020/01/02
Re: [gmx-users] atom moved too far
Christos Deligkaris
2020/01/02
Re: [gmx-users] Extract LJ-14 energy
Justin Lemkul
2020/01/02
Re: [gmx-users] Gromacs 2019 - Ryzen Architecture
Paul bauer
2020/01/02
[gmx-users] Gromacs 2019 - Ryzen Architecture
Sandro Wrzalek
2020/01/02
Re: [gmx-users] Extract LJ-14 energy
Suvardhan Jonnalagadda
2020/01/02
Re: [gmx-users] lifetime of hydrogen bond
spss4
2020/01/01
Re: [gmx-users] lifetime of hydrogen bond
David van der Spoel
2020/01/01
[gmx-users] lifetime of hydrogen bond
spss4
2020/01/01
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Lyudmyla Dorosh
2020/01/01
[gmx-users] GROMACS 2020 official release
Paul bauer
2019/12/31
Re: [gmx-users] [gmx-user] coordinates mismatch error
Quin K
2019/12/31
Re: [gmx-users] [gmx-user] coordinates mismatch error
Justin Lemkul
2019/12/31
Re: [gmx-users] [gmx-user] coordinates mismatch error
Quin K
2019/12/31
[gmx-users] [gmx-user] coordinates mismatch error
Quin K
2019/12/31
Re: [gmx-users] g_membed mdp file
Hamid Zaree
2019/12/31
Re: [gmx-users] g_membed mdp file
Yogesh Sharma
2019/12/31
Re: [gmx-users] g_membed mdp file
Hamid Zaree
2019/12/31
[gmx-users] g_membed mdp file
Yogesh Sharma
2019/12/30
Re: [gmx-users] What is the "gen-vel" used for?
Justin Lemkul
2019/12/30
Re: [gmx-users] What is the "gen-vel" used for?
sunyeping
2019/12/30
Re: [gmx-users] What is the "gen-vel" used for?
Justin Lemkul
2019/12/30
Re: [gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD
Justin Lemkul
2019/12/30
Re: [gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD
Justin Lemkul
2019/12/30
Re: [gmx-users] largest charge group
Justin Lemkul
2019/12/30
[gmx-users] What is the "gen-vel" used for?
sunyeping
2019/12/30
Re: [gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD
Quin K
2019/12/30
Re: [gmx-users] largest charge group
Maryam Sadeghi
2019/12/30
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Quin K
2019/12/30
[gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD
Quin K
2019/12/30
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Rajib Biswas
2019/12/30
[gmx-users] How to rotate the molecule in box
sunyeping
2019/12/30
Re: [gmx-users] Regarding energy group exclusion
Justin Lemkul
2019/12/30
Re: [gmx-users] trajectory error
Justin Lemkul
2019/12/30
Re: [gmx-users] Question about the SASA value per residue
Justin Lemkul
2019/12/30
Re: [gmx-users] conveniently placing restraints on a subset of a molecule
Justin Lemkul
2019/12/30
Re: [gmx-users] Gromax don't recognize -ignh command
Justin Lemkul
2019/12/30
Re: [gmx-users] largest charge group
Justin Lemkul
2019/12/30
Re: [gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation
Justin Lemkul
2019/12/30
Re: [gmx-users] atom moved too far
Justin Lemkul
2019/12/30
Re: [gmx-users] 回复:topology can't be generated by pdb2gmx with drude force field embedded
Justin Lemkul
2019/12/29
[gmx-users] ??????topology can't be generated by pdb2gmx with drude force field embedded
????
2019/12/29
[gmx-users] atom moved too far
Christos Deligkaris
2019/12/29
Re: [gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation
Myunggi Yi
2019/12/29
[gmx-users] largest charge group
Maryam Sadeghi
2019/12/29
Re: [gmx-users] Gromax don't recognize -ignh command
Mark Abraham
2019/12/29
[gmx-users] Gromax don't recognize -ignh command
ali khamoushi
2019/12/28
[gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation
Quin K
2019/12/28
[gmx-users] conveniently placing restraints on a subset of a molecule
Miro Astore
2019/12/27
[gmx-users] Question about the SASA value per residue
Pandya, Akash
2019/12/27
[gmx-users] trajectory error
spss4
2019/12/26
Re: [gmx-users] No.of ethanol molecules passing
Александр Лашков
2019/12/26
[gmx-users] RMSD of a single water molecule.
Seketoulie Keretsu
2019/12/26
[gmx-users] Regarding energy group exclusion
Nashit Jalal 17250017
2019/12/26
Re: [gmx-users] binding energy
Justin Lemkul
2019/12/26
Re: [gmx-users] binding energy
Bratin Kumar Das
2019/12/26
Re: [gmx-users] Distance Calculation peptide-membrane
Justin Lemkul
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/26
Re: [gmx-users] Distance Calculation peptide-membrane
Subhomoi Borkotoky
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/26
Re: [gmx-users] Distance Calculation peptide-membrane
Justin Lemkul
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/26
Re: [gmx-users] No.of ethanol molecules passing
Justin Lemkul
2019/12/26
Re: [gmx-users] (no subject)
Justin Lemkul
2019/12/26
Re: [gmx-users] [gmx-user] MD simulation of protein-ligand complex
Justin Lemkul
2019/12/26
[gmx-users] Distance Calculation peptide-membrane
Subhomoi Borkotoky
2019/12/26
[gmx-users] trajectory error
spss4
2019/12/26
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/25
Re: [gmx-users] No.of ethanol molecules passing
Ali Ahmad (阿力)
2019/12/25
Re: [gmx-users] No.of ethanol molecules passing
Александр Лашков
2019/12/25
[gmx-users] No.of ethanol molecules passing
Ali Ahmad (阿力)
2019/12/25
Re: [gmx-users] (no subject)
Najamuddin Memon
2019/12/25
[gmx-users] (no subject)
nupur munjal
2019/12/25
Re: [gmx-users] How to calculate binding free energy of the charged ligand and protein
Александр Лашков
2019/12/25
[gmx-users] How to calculate binding free energy of the charged ligand and protein
Shradheya R.R. Gupta
2019/12/24
[gmx-users] Electrostatic calculation method for lie
Александр Лашков
2019/12/24
Re: [gmx-users] binding energy
Souparno Adhikary
2019/12/24
Re: [gmx-users] [gmx-user] MD simulation of protein-ligand complex
Quin K
2019/12/24
Re: [gmx-users] Sampling a weak ligand
Александр Лашков
2019/12/24
Re: [gmx-users] Sampling a weak ligand
Raphaël Robidas
2019/12/24
[gmx-users] binding energy
Negar Parvizi
2019/12/24
Re: [gmx-users] [gmx-user] MD simulation of protein-ligand complex
Justin Lemkul
2019/12/24
[gmx-users] [gmx-user] MD simulation of protein-ligand complex
Quin K
2019/12/23
Re: [gmx-users] Sampling a weak ligand
Александр Лашков
2019/12/23
Re: [gmx-users] Sampling a weak ligand
Александр Лашков
2019/12/23
[gmx-users] Sampling a weak ligand
Raphaël Robidas
2019/12/23
Re: [gmx-users] GROMACS 2020 release candidate
Paul bauer
2019/12/23
[gmx-users] GROMACS 2019.5 patch release available
Paul bauer
2019/12/23
Re: [gmx-users] GROMACS 2020 release candidate
Tafelmeier, Stefanie
2019/12/21
Re: [gmx-users] Equilibrium state
Александр Лашков
2019/12/21
Re: [gmx-users] Equilibrium state
Justin Lemkul
2019/12/21
Re: [gmx-users] Equilibrium state
Justin Lemkul
2019/12/21
[gmx-users] Equilibrium state
elham
2019/12/20
Re: [gmx-users] Fwd: setting ionic liquid simulation in gromacs
Bratin Kumar Das
2019/12/20
Re: [gmx-users] Extract LJ-14 energy
Justin Lemkul
2019/12/20
[gmx-users] GROMACS 2020 release candidate
Paul bauer
2019/12/20
[gmx-users] definition of the prefactors in the wall potentials
LOISON CLAIRE
2019/12/20
[gmx-users] restraints
Sadaf Rani
2019/12/20
Re: [gmx-users] Extract LJ-14 energy
Suvardhan Jonnalagadda
2019/12/20
Re: [gmx-users] [solved] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so)
SkyTo
2019/12/20
Re: [gmx-users] Gromacs compilation problem
Mark Abraham
2019/12/20
Re: [gmx-users] CO2 virtual site
Mark Abraham
2019/12/20
Re: [gmx-users] Extract LJ-14 energy
Mark Abraham
2019/12/20
[gmx-users] CO2 virtual site
Sina Omrani
2019/12/20
Re: [gmx-users] segmantation fault
Alessandra Villa
2019/12/20
Re: [gmx-users] constraints
Alessandra Villa
2019/12/20
[gmx-users] segmantation fault
Bratin Kumar Das
2019/12/19
[gmx-users] Fwd: setting ionic liquid simulation in gromacs
Devargya Chakraborty
2019/12/19
[gmx-users] my mail id
Devargya Chakraborty
2019/12/19
Re: [gmx-users] Extract LJ-14 energy
Suvardhan Jonnalagadda
2019/12/19
Re: [gmx-users] Extract LJ-14 energy
Bratin Kumar Das
2019/12/19
Re: [gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti
Mark Abraham
2019/12/19
[gmx-users] Gromacs compilation problem
Tuanan Lourenço
2019/12/19
Re: [gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti
Mark Abraham
2019/12/19
[gmx-users] Extract LJ-14 energy
Suvardhan Jonnalagadda
2019/12/19
Re: [gmx-users] How to assign PME ranks to particular nodes?
Marcin Mielniczuk
2019/12/19
[gmx-users] constraints
Maria Luisa
2019/12/19
Re: [gmx-users] Force (%)" value in md.log file
David van der Spoel
2019/12/19
[gmx-users] Force (%)" value in md.log file
Pragati Sharma
2019/12/19
Re: [gmx-users] gmx distance
Sahil Lall
2019/12/19
[gmx-users] gmx distance
Emran Heshmati
2019/12/19
[gmx-users] (no subject)
Emran Heshmati
2019/12/18
Re: [gmx-users] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so)
Mark Abraham
2019/12/18
[gmx-users] WHAM 3D
Quyen V. Vu
2019/12/18
Re: [gmx-users] LINCS constraint on DU-DU bond
Alessandra Villa
2019/12/18
Re: [gmx-users] Selecting multiple dihedral angles with common atoms
Alessandra Villa
2019/12/18
Re: [gmx-users] Small molecule with transition metal (Fe)
Alessandra Villa
2019/12/18
[gmx-users] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so)
SkyTo
2019/12/17
Re: [gmx-users] Pre-equilibrating the solvent before solvating the solute
Justin Lemkul
2019/12/17
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/17
Re: [gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S)
Muneeswaran S
2019/12/17
Re: [gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S)
Groenhof, Gerrit
2019/12/17
[gmx-users] Constant pH replica exchange MD in Gromacs
Muneeswaran S
2019/12/17
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/17
Re: [gmx-users] writing trajectory of an atom
Dallas Warren
2019/12/17
Re: [gmx-users] writing trajectory of an atom
Salman Zarrini
2019/12/17
Re: [gmx-users] writing trajectory of an atom
Hadi Rahmaninejad
2019/12/17
Re: [gmx-users] writing trajectory of an atom
Salman Zarrini
2019/12/17
[gmx-users] writing trajectory of an atom
Hadi Rahmaninejad
2019/12/17
[gmx-users] Pre-equilibrating the solvent before solvating the solute
D. Yousefi
2019/12/17
[gmx-users] Enforced Rotation
Harutyun Sahakyan
2019/12/16
Re: [gmx-users] Generating mdout.mdp
Justin Lemkul
2019/12/16
Re: [gmx-users] do_dssp
Justin Lemkul
2019/12/16
Re: [gmx-users] Center of mass motion removal
Justin Lemkul
2019/12/16
Re: [gmx-users] Error: Atomtype CH2 not found
Justin Lemkul
2019/12/16
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/16
[gmx-users] Generating mdout.mdp
Dorj Bat
2019/12/16
[gmx-users] Small molecule with transition metal (Fe)
Venoos Amiri Roodan
2019/12/16
[gmx-users] do_dssp
Iman Katouzian
2019/12/16
Re: [gmx-users] Center of mass motion removal
Alex
2019/12/16
Re: [gmx-users] LINCS constraint on DU-DU bond
Luirink, R.A.
2019/12/15
Re: [gmx-users] Error: Atomtype CH2 not found
paul buscemi
2019/12/15
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/15
Re: [gmx-users] acidic pH simulation
Justin Lemkul
2019/12/15
Re: [gmx-users] Error: Atomtype CH2 not found
Justin Lemkul
2019/12/15
Re: [gmx-users] Atom O in residue was not found in rtp entry
Justin Lemkul
2019/12/15
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Justin Lemkul
2019/12/15
Re: [gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/15
[gmx-users] Atom O in residue was not found in rtp entry
Sadaf Rani
2019/12/15
Re: [gmx-users] rotacf error
Mario Andres Rodriguez Pineda
2019/12/15
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex
Quin K
2019/12/15
Re: [gmx-users] Young's modulus
Paul Buscemi
2019/12/15
Re: [gmx-users] Young's modulus
David van der Spoel
2019/12/15
Re: [gmx-users] rotacf error
David van der Spoel
2019/12/15
[gmx-users] Young's modulus
Iman Katouzian
2019/12/14
[gmx-users] rotacf error
Mario Andres Rodriguez Pineda
2019/12/14
Re: [gmx-users] Problem with GROMAC 2019.4
Paul Buscemi
2019/12/14
Re: [gmx-users] Error: Atomtype CH2 not found
Paul Buscemi
2019/12/13
[gmx-users] acidic pH simulation
Iman Katouzian
2019/12/13
[gmx-users] Selecting multiple dihedral angles with common atoms
Pathum Manjula Weerawarna
2019/12/13
Re: [gmx-users] problem of MD simulation
Mark Abraham
2019/12/13
Re: [gmx-users] Error: Atomtype CH2 not found
Justin Lemkul
2019/12/13
Re: [gmx-users] convert charmm .str file into .itp file?
Justin Lemkul
2019/12/13
Re: [gmx-users] question regarding gmx helix orientation
Justin Lemkul
2019/12/13
Re: [gmx-users] LINCS constraint on DU-DU bond
Justin Lemkul
2019/12/13
Re: [gmx-users] setting distance restraints between atoms belonging to different residues (Alessandra Villa)
Justin Lemkul
2019/12/13
Re: [gmx-users] Center of mass motion removal
Justin Lemkul
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