Messages by Date
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2020/04/20
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Magnus Lundborg
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2020/04/20
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Alex
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2020/04/20
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Justin Lemkul
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2020/04/20
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Mijiddorj B
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2020/04/20
Re: [gmx-users] How to solve the "LINCS WARNING" problem (???)
Justin Lemkul
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2020/04/20
Re: [gmx-users] How to solve the "LINCS WARNING" problem
Yu Du
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2020/04/20
Re: [gmx-users] How to solve the "LINCS WARNING" problem (???)
변진영
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2020/04/20
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Magnus Lundborg
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2020/04/20
Re: [gmx-users] How to solve the "LINCS WARNING" problem
변진영
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2020/04/20
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Magnus Lundborg
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2020/04/19
[gmx-users] Error in pdb2gmx
Sadaf Rani
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2020/04/19
Re: [gmx-users] Segmentation fault (core dumped) error during minimization
Justin Lemkul
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2020/04/19
Re: [gmx-users] Segmentation fault (core dumped) error during minimization
Elham Taghikhani
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2020/04/19
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Alex
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
lazaro monteserin
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
Justin Lemkul
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
lazaro monteserin
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
Justin Lemkul
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
lazaro monteserin
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2020/04/19
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Paolo Costa
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2020/04/19
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Justin Lemkul
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2020/04/19
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Paolo Costa
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2020/04/19
Re: [gmx-users] Installation on iPad
Ali Khodayari
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2020/04/19
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Justin Lemkul
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2020/04/19
Re: [gmx-users] Segmentation fault (core dumped) error during minimization
Justin Lemkul
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2020/04/19
Re: [gmx-users] about correct methodology to run MD of small molecule in gromacs
Justin Lemkul
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2020/04/19
Re: [gmx-users] Regarding use of harmonic wall model
Justin Lemkul
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2020/04/19
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Justin Lemkul
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2020/04/19
[gmx-users] Segmentation fault (core dumped) error during minimization
Elham Taghikhani
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2020/04/19
Re: [gmx-users] atomselection for index group of cyclic rings
Archana Sonawani-Jagtap
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2020/04/19
Re: [gmx-users] Installation on iPad
Marko Petrovic
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2020/04/19
Re: [gmx-users] error in pdb2gmx
Sadaf Rani
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2020/04/19
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Kevin Boyd
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2020/04/19
[gmx-users] error in pdb2gmx
Sadaf Rani
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2020/04/19
Re: [gmx-users] atomtype "OE" in charmm36
Schirra, Simone
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2020/04/19
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Sina Omrani
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2020/04/18
[gmx-users] Triclinic box is too skewed
Jun Zhou
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2020/04/18
[gmx-users] about correct methodology to run MD of small molecule in gromacs
lazaro monteserin
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2020/04/18
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Kevin Boyd
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2020/04/18
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Sina Omrani
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2020/04/18
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Kevin Boyd
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2020/04/18
Re: [gmx-users] Question about Mean Square Displacement (MSD)
Arun Srikanth
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2020/04/18
[gmx-users] Question about Mean Square Displacement (MSD)
Sina Omrani
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2020/04/18
[gmx-users] Artifact in pull-pbc-ref-prev-step-com
Alex
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2020/04/18
[gmx-users] Installation on iPad
Ali Khodayari
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2020/04/18
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Mark Abraham
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2020/04/18
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Mijiddorj B
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2020/04/18
[gmx-users] Regarding use of harmonic wall model
Shashank Ranjan Srivastava
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2020/04/17
Re: [gmx-users] Spec'ing for new machines (again!)
Alex
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2020/04/17
Re: [gmx-users] Spec'ing for new machines (again!)
Kevin Boyd
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2020/04/17
Re: [gmx-users] Spec'ing for new machines (again!)
Alex
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2020/04/17
Re: [gmx-users] Spec'ing for new machines (again!)
Kevin Boyd
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2020/04/17
Re: [gmx-users] Spec'ing for new machines (again!)
FAISAL NABI
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2020/04/17
[gmx-users] Spec'ing for new machines (again!)
Alex
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2020/04/17
Re: [gmx-users] weird output from simultions of a protein between two sheets
Zuzana Benkova
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2020/04/17
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Paolo Costa
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2020/04/17
[gmx-users] Installation on iPad?
Ali Khodayari
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2020/04/17
Re: [gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Justin Lemkul
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2020/04/17
[gmx-users] Residue ‘XXX’ not found in residue topology database - SnCl6
Paolo Costa
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2020/04/17
Re: [gmx-users] Failed to find GROMACS magic number in trr frame header
Justin Lemkul
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2020/04/17
Re: [gmx-users] Dramatic decrease NVE production
Justin Lemkul
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2020/04/17
Re: [gmx-users] Does the energy minimization deals with velocity ?
Justin Lemkul
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2020/04/17
Re: [gmx-users] about problem running script for Gibbs free energy simulation
lazaro monteserin
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2020/04/17
[gmx-users] Dramatic decrease NVE production
Dorj Bat
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2020/04/17
[gmx-users] Does the energy minimization deals with velocity ?
Mohamed Abdelaal
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2020/04/17
[gmx-users] Failed to find GROMACS magic number in trr frame header
Mijiddorj B
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2020/04/17
Re: [gmx-users] [EXTERNAL] Re: Measuring bond distances, angles and dihedrals
Yu Du
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2020/04/17
Re: [gmx-users] [EXTERNAL] Re: Measuring bond distances, angles and dihedrals
Smith, Micholas D.
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2020/04/17
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Smith, Micholas D.
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2020/04/17
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Robert Cordina
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2020/04/17
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Justin Lemkul
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2020/04/17
Re: [gmx-users] weird output from simultions of a protein between two sheets
Justin Lemkul
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2020/04/17
Re: [gmx-users] weird output from simultions of a protein between two sheets
Zuzana Benkova
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2020/04/17
[gmx-users] Disabling MKL
Mahmood Naderan
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2020/04/17
[gmx-users] position restrain of water
m g
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2020/04/17
Re: [gmx-users] weird output from simultions of a protein between two sheets
Justin Lemkul
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2020/04/17
Re: [gmx-users] position restrain of water
Justin Lemkul
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2020/04/17
[gmx-users] weird output from simultions of a protein between two sheets
Zuzana Benkova
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2020/04/17
Re: [gmx-users] atomtype "OE" in charmm36
Justin Lemkul
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2020/04/17
Re: [gmx-users] ' LONEPAIR LP1 ' gives error message in protein - ligand simulation
Justin Lemkul
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2020/04/17
Re: [gmx-users] How to solve the "LINCS WARNING" problem (???)
Prasanth G, Research Scholar
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2020/04/17
[gmx-users] Appending crashed Replica Exchange Simulations: init_step/-replex is not equal for all subsystems
Johannes Hermann
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2020/04/17
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Yu Du
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2020/04/17
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Robert Cordina
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2020/04/17
[gmx-users] atomtype "OE" in charmm36
Schirra, Simone
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2020/04/16
Re: [gmx-users] How to solve the "LINCS WARNING" problem
Yu Du
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2020/04/16
[gmx-users] atomselection for index group of cyclic rings
Prasanth G, Research Scholar
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2020/04/16
[gmx-users] RIN (Residue interaction network) for protein ligand interactions
Prasanth G, Research Scholar
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2020/04/16
Re: [gmx-users] How to solve the "LINCS WARNING" problem
변진영
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2020/04/16
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
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2020/04/16
[gmx-users] ' LONEPAIR LP1 ' gives error message in protein - ligand simulation
Adarsh V. K.
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2020/04/16
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
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2020/04/16
Re: [gmx-users] Question on running gmx trjconv without 2 prompts
Lei Qian
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2020/04/16
[gmx-users] Failed to find GROMACS magic number in trr frame header
Mijiddorj B
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2020/04/16
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Yu Du
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2020/04/16
Re: [gmx-users] Question on running gmx trjconv without 2 prompts
Justin Lemkul
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2020/04/16
[gmx-users] Question on running gmx trjconv without 2 prompts
Lei Qian
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
lazaro monteserin
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2020/04/16
Re: [gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Leandro Bortot
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
Justin Lemkul
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
lazaro monteserin
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
Justin Lemkul
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
lazaro monteserin
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2020/04/16
Re: [gmx-users] Measuring bond distances, angles and dihedrals
Robert Cordina
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2020/04/16
Re: [gmx-users] about problem running script for Gibbs free energy simulation
Justin Lemkul
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2020/04/16
[gmx-users] about problem running script for Gibbs free energy simulation
lazaro monteserin
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2020/04/16
Re: [gmx-users] WARNING 1 [file topol.top, line 60334] - How to manage? -maxwarn 1 or any other solution
Justin Lemkul
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2020/04/16
[gmx-users] WARNING 1 [file topol.top, line 60334] - How to manage? -maxwarn 1 or any other solution
Adarsh V. K.
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2020/04/16
Re: [gmx-users] How to solve the "LINCS WARNING" problem
Yu Du
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2020/04/16
Re: [gmx-users] GROMACS PBS GPU JOB submission
Yu Du
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2020/04/16
Re: [gmx-users] How to solve the "LINCS WARNING" problem
변진영
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2020/04/16
Re: [gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Alan Gray
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2020/04/16
[gmx-users] GROMACS PBS GPU JOB submission
Tuanan Lourenço
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2020/04/16
Re: [gmx-users] Problem force constant bond stretc.
Paolo Costa
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2020/04/16
Re: [gmx-users] Trouble with restrained dihedrals
David van der Spoel
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2020/04/16
Re: [gmx-users] Trouble with restrained dihedrals
Marko Petrovic
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2020/04/15
[gmx-users] Trouble with restrained dihedrals
Marko Petrovic
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2020/04/15
Re: [gmx-users] Problem force constant bond stretc.
David van der Spoel
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2020/04/15
[gmx-users] Problem force constant bond stretc.
Paolo Costa
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2020/04/15
Re: [gmx-users] (NEW USER) Determining Complex Dielectric property of a solid state system
David van der Spoel
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2020/04/15
Re: [gmx-users] Can we implement NMR restraint data in Gromacs?
David van der Spoel
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2020/04/15
[gmx-users] Error with Output from GMX cluster analysis
Teslim Olayiwola
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2020/04/15
[gmx-users] Can we implement NMR restraint data in Gromacs?
Chaturvedi Navneet
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2020/04/15
Re: [gmx-users] semiisotropic pressure coupling.
Miro Astore
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2020/04/15
[gmx-users] (NEW USER) Determining Complex Dielectric property of a solid state system
Tahsin Ashraf Khan
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2020/04/15
Re: [gmx-users] semiisotropic pressure coupling.
Justin Lemkul
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2020/04/14
Re: [gmx-users] energy minimization
Dallas Warren
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2020/04/14
[gmx-users] semiisotropic pressure coupling.
Miro Astore
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2020/04/14
Re: [gmx-users] Replica exchange probabilities beyond version 2016
Pritam Ganguly
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
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2020/04/14
Re: [gmx-users] How to prevent velocity generation for my position restrained molecules ?
Justin Lemkul
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2020/04/14
[gmx-users] How to prevent velocity generation for my position restrained molecules ?
Mohamed Abdelaal
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Justin Lemkul
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2020/04/14
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
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2020/04/14
Re: [gmx-users] Basic question about command line
shubhadip das
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2020/04/14
Re: [gmx-users] Basic question about command line
Justin Lemkul
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2020/04/14
Re: [gmx-users] gromacs 2020, bug? high total energy
Tamas Hegedus
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2020/04/14
[gmx-users] gromacs 2020, bug? high total energy
Tamas Hegedus
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2020/04/14
Re: [gmx-users] Basic question about command line (Mohammad Madani)
Teslim Olayiwola
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2020/04/14
Re: [gmx-users] How to solve the "LINCS WARNING" problem
Yu Du
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2020/04/13
[gmx-users] How to solve the "LINCS WARNING" problem
변진영
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2020/04/13
Re: [gmx-users] Replica exchange probabilities beyond version 2016
Gül Zerze
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2020/04/13
[gmx-users] Basic question about command line
Mohammad Madani
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2020/04/13
[gmx-users] Ways to calculate shear viscosity
Jun Zhou
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2020/04/13
[gmx-users] Replica exchange probabilities beyond version 2016
Pritam Ganguly
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2020/04/13
Re: [gmx-users] how to run equilibration when freezing part of an small molecule in vacuum and in water environment?
lazaro monteserin
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2020/04/13
Re: [gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Leandro Bortot
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2020/04/13
[gmx-users] Polarization assistance request
Heroneme, Carl Joseph
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2020/04/13
[gmx-users] energy minimization
Afsane Farhadi
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2020/04/13
Re: [gmx-users] how to run equilibration when freezing part of an small molecule in vacuum and in water environment?
Justin Lemkul
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2020/04/13
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
lazaro monteserin
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2020/04/13
[gmx-users] how to run equilibration when freezing part of an small molecule in vacuum and in water environment?
lazaro monteserin
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2020/04/13
Re: [gmx-users] Problem with pdb2gmx
Justin Lemkul
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2020/04/13
[gmx-users] Error message
Prithwish Nandi
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2020/04/12
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
Neena Susan Eappen
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2020/04/12
[gmx-users] vdW cut-off to LJPME: Simulation crashes immediately
Udaya Dahal
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2020/04/12
[gmx-users] about simulation of small molecules in vacuum. link to dropbox
lazaro monteserin
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2020/04/12
Re: [gmx-users] Problem with pdb2gmx
Elham Taghikhani
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2020/04/12
[gmx-users] Same one lipid in bilayer causing LINCS crashing during minimization
Erik Henze
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2020/04/12
[gmx-users] vdW cut-off to LJPME: Simulation crashes immediately
Udaya Dahal
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2020/04/12
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
lazaro monteserin
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2020/04/12
[gmx-users] Parametrization POM molecule
Paolo Costa
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2020/04/12
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
lazaro monteserin
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2020/04/12
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
Neena Susan Eappen
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2020/04/12
Re: [gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
John Whittaker
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2020/04/12
[gmx-users] Triclinic box is too skewed
Jun Zhou
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2020/04/12
[gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
lazaro monteserin
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2020/04/12
[gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
lazaro monteserin
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2020/04/12
[gmx-users] how to run a MD of a small molecule in vacuum in Gromacs
Lazaro Castanedo
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2020/04/12
Re: [gmx-users] Electric field
Prithwish Nandi
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2020/04/12
[gmx-users] Electric field
Prithwish Nandi
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2020/04/12
Re: [gmx-users] duplicate angle index- angle restraint
Justin Lemkul
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2020/04/12
Re: [gmx-users] duplicate angle index- angle restraint
Sadaf Rani
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2020/04/12
Re: [gmx-users] duplicate angle index- angle restraint
Justin Lemkul
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2020/04/12
[gmx-users] duplicate angle index- angle restraint
Sadaf Rani
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2020/04/11
Re: [gmx-users] Post processing REMD simulation
David van der Spoel
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2020/04/11
Re: [gmx-users] Post processing REMD simulation
Mohammad Madani
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2020/04/11
Re: [gmx-users] Post processing REMD simulation
David van der Spoel
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2020/04/11
[gmx-users] Post processing REMD simulation
Mohammad Madani
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Justin Lemkul
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Elham Taghikhani
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Elham Taghikhani
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Justin Lemkul
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2020/04/11
[gmx-users] Problem in energy minimization step
Xuan Zhang
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Justin Lemkul
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
David van der Spoel
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2020/04/11
Re: [gmx-users] Problem with pdb2gmx
Elham Taghikhani
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2020/04/11
[gmx-users] Cannot run short-ranged nonbonded interactions on a GPU because there is none detected.
Mahmood Naderan
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2020/04/11
Re: [gmx-users] Buggy 2020?
Parvez Mh
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2020/04/10
Re: [gmx-users] Buggy 2020?
Mark Abraham
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2020/04/10
Re: [gmx-users] Regarding version of gromacs
Justin Lemkul
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2020/04/10
Re: [gmx-users] Regarding version of gromacs
Ashma Khan
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2020/04/10
Re: [gmx-users] pdb2gmx: Selecting Force Field in first command
Justin Lemkul
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2020/04/10
[gmx-users] pdb2gmx: Selecting Force Field in first command
fernando
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2020/04/10
Re: [gmx-users] segmentation fault gmx do_dssp
Justin Lemkul
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2020/04/10
Re: [gmx-users] segmentation fault gmx do_dssp
Sadaf Rani
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2020/04/10
[gmx-users] energy minimizing
Afsane Farhadi