Amber Archive Feb 2018: by subject

[AMBER] "Issue" with hbond
- Núbia Prates (Tue Feb 20 2018 - 10:00:51 PST)
- Daniel Roe (Tue Feb 20 2018 - 09:18:31 PST)
- Núbia Prates (Fri Feb 16 2018 - 13:57:29 PST)
[AMBER] "refc" file
- Armin Hodaei (Tue Feb 27 2018 - 05:43:39 PST)
- David A Case (Tue Feb 27 2018 - 04:36:47 PST)
- Armin Hodaei (Tue Feb 27 2018 - 02:45:29 PST)
[AMBER] "The unperturbed charge of the unit is not integral": really nothing to care about?
- David A Case (Wed Feb 21 2018 - 04:48:24 PST)
- Nikolay N. Kuzmich (Wed Feb 21 2018 - 01:23:13 PST)
- David A Case (Mon Feb 19 2018 - 18:22:01 PST)
- Nikolay N. Kuzmich (Mon Feb 19 2018 - 01:09:32 PST)
[AMBER] 3 GPUs and replica exchange MD
- Cruzeiro,Vinicius Wilian D (Fri Feb 16 2018 - 16:49:46 PST)
- James Kress (Fri Feb 16 2018 - 10:27:51 PST)
- Cruzeiro,Vinicius Wilian D (Fri Feb 16 2018 - 03:37:33 PST)
- Nikolay N. Kuzmich (Fri Feb 16 2018 - 01:27:01 PST)
[AMBER] 3D-RISM calculation at pH 3.0
- Rakesh Srivastava (Mon Feb 19 2018 - 19:59:13 PST)
- Tyler Luchko (Lists) (Mon Feb 19 2018 - 14:58:23 PST)
- Rakesh Srivastava (Sun Feb 18 2018 - 21:55:12 PST)
[AMBER] ABMD write error to MDOUT
- Feng Pan (Wed Feb 28 2018 - 20:45:24 PST)
[AMBER] add vertical lines for initial and final angle
- Daniel Roe (Tue Feb 20 2018 - 09:13:02 PST)
- Rosellen, Martin (Mon Feb 19 2018 - 04:41:27 PST)
[AMBER] Adding a new atom type - ATTN, no polarizability parameter
- Henrik Hariman (Tue Feb 27 2018 - 12:21:59 PST)
[AMBER] Adding divalent ions in LEaP
- Nikolay N. Kuzmich (Thu Feb 15 2018 - 06:45:24 PST)
- David A Case (Fri Feb 09 2018 - 04:46:51 PST)
- Hector A. Baldoni (Fri Feb 09 2018 - 04:28:58 PST)
- Nikolay N. Kuzmich (Fri Feb 09 2018 - 03:04:02 PST)
- David A Case (Thu Feb 08 2018 - 12:36:43 PST)
- Christina Bergonzo (Thu Feb 08 2018 - 06:42:41 PST)
- Nikolay N. Kuzmich (Thu Feb 08 2018 - 06:19:36 PST)
[AMBER] adding ions
- Krystyna Zakrzewska (Tue Feb 06 2018 - 07:33:14 PST)
- Daniel Roe (Tue Feb 06 2018 - 06:37:06 PST)
- Krystyna Zakrzewska (Mon Feb 05 2018 - 06:46:54 PST)
- David A Case (Mon Feb 05 2018 - 06:08:23 PST)
- Krystyna Zakrzewska (Mon Feb 05 2018 - 02:15:38 PST)
[AMBER] amb2gmx
- Roja (Mon Feb 05 2018 - 08:51:39 PST)
- Jason Swails (Mon Feb 05 2018 - 07:54:07 PST)
- roja rahmani (Mon Feb 05 2018 - 07:34:31 PST)
- roja rahmani (Mon Feb 05 2018 - 06:58:54 PST)
- Jason Swails (Mon Feb 05 2018 - 06:23:22 PST)
- roja rahmani (Mon Feb 05 2018 - 06:14:52 PST)
- Jason Swails (Mon Feb 05 2018 - 06:10:16 PST)
- Soumendranath Bhakat (Mon Feb 05 2018 - 06:01:58 PST)
- Roja (Mon Feb 05 2018 - 05:55:24 PST)
- Jason Swails (Sat Feb 03 2018 - 21:55:18 PST)
- roja rahmani (Fri Feb 02 2018 - 23:15:46 PST)
[AMBER] amber coordinates in VMD
- Stefano Guglielmo (Mon Feb 26 2018 - 17:06:41 PST)
- Carlos Simmerling (Thu Feb 22 2018 - 06:42:23 PST)
- pancham lal Gupta (Thu Feb 22 2018 - 06:30:28 PST)
- Stefano Guglielmo (Wed Feb 21 2018 - 16:17:54 PST)
[AMBER] AMBER disk usage on CPU or GPU nodes
- Lenz, Stefan (Wed Feb 14 2018 - 08:11:06 PST)
- Ross Walker (Wed Feb 14 2018 - 06:58:43 PST)
- Lenz, Stefan (Tue Feb 13 2018 - 09:27:53 PST)
[AMBER] AMBER on AWS - Beta testers wanted.
- Mike Mazanetz (Thu Feb 08 2018 - 17:10:36 PST)
[AMBER] amber workshop reminder
- Fabian Glaser (Mon Feb 05 2018 - 02:02:59 PST)
[AMBER] AMBER/ORCA for QM/MM
- MinYuan (Wed Feb 28 2018 - 04:26:38 PST)
- Goetz, Andreas (Mon Feb 26 2018 - 17:56:12 PST)
- minyuan.mail.ustc.edu.cn (Mon Feb 26 2018 - 17:13:21 PST)
- Goetz, Andreas (Mon Feb 26 2018 - 13:04:01 PST)
- minyuan.mail.ustc.edu.cn (Mon Feb 26 2018 - 06:24:29 PST)
[AMBER] AMBER16 and intel 2017, possible to compile?
- Patrice Peterson (Thu Feb 01 2018 - 04:51:26 PST)
- David A Case (Thu Feb 01 2018 - 04:24:40 PST)
[AMBER] Amber16 pmemd.cuda on Tesla M2075
- Richard Smith (Fri Feb 16 2018 - 08:46:59 PST)
[AMBER] Amber16/AmberTools17 CUDA version
- Baker D.J. (Wed Feb 21 2018 - 12:53:42 PST)
- Baker D.J. (Wed Feb 21 2018 - 08:28:09 PST)
[AMBER] B-factor Values
- Daniel Roe (Fri Feb 09 2018 - 05:50:18 PST)
- Mac Kevin Braza (Thu Feb 08 2018 - 23:12:34 PST)
[AMBER] BASIC information for AMBER
- Leena Aggarwal (Thu Feb 01 2018 - 21:09:50 PST)
- Vikram Dalal (Thu Feb 01 2018 - 10:35:13 PST)
[AMBER] by MM-PBSA binding energy at 310K?
- Michael Shokhen (Thu Feb 01 2018 - 00:00:16 PST)
[AMBER] Can I include Mg ions in receptor mask when using MMPBSA.py
- Jie Zhu (Tue Feb 27 2018 - 14:19:04 PST)
[AMBER] Certain statistics from the trajectory
- Nikolay N. Kuzmich (Mon Feb 12 2018 - 01:10:47 PST)
- Daniel Roe (Fri Feb 09 2018 - 05:40:49 PST)
- Nikolay N. Kuzmich (Wed Feb 07 2018 - 03:54:56 PST)
[AMBER] Combining coordinate files + Renumbering residues
- Jag Silwal (Wed Feb 21 2018 - 12:07:05 PST)
[AMBER] Compressing trajectory file
- Daniel Roe (Thu Feb 01 2018 - 06:10:06 PST)
[AMBER] Constant Redox potential MD simulations
- Roitberg,Adrian E (Tue Feb 06 2018 - 16:43:35 PST)
- Tarsis (Tue Feb 06 2018 - 16:19:00 PST)
[AMBER] Coordinate resetting (SHAKE) cannot be accomplished, deviation is too large NITTER, NIT, LL and J are 0 1 151
- David A Case (Fri Feb 23 2018 - 05:18:05 PST)
- KRIPI TOMAR (Thu Feb 22 2018 - 23:24:35 PST)
[AMBER] CPPTRAJ ERROR-Reg.
- Daniel Roe (Thu Feb 01 2018 - 05:50:28 PST)
- Manjula Saravanan (Thu Feb 01 2018 - 02:26:52 PST)
[AMBER] CPPTRAJ HBond analysis Segmentation fault (core dumped)
- Daniel Roe (Thu Feb 01 2018 - 05:58:10 PST)
[AMBER] CPPTRAJ: How to project trajectories of one simulation onto principal components (PCs) of another simulation?
- Daniel Roe (Thu Feb 01 2018 - 06:20:05 PST)
[AMBER] Dendrogram from cpptraj clustering?
- Gustavo Seabra (Fri Feb 16 2018 - 05:15:07 PST)
- George M. Giambasu (Thu Feb 15 2018 - 16:37:45 PST)
- Gustavo Seabra (Thu Feb 15 2018 - 06:51:00 PST)
[AMBER] distance restrain for group of residues
- Armin Hodaei (Mon Feb 26 2018 - 02:01:08 PST)
- David A Case (Thu Feb 01 2018 - 10:17:05 PST)
- ARMIN HODAEI (Thu Feb 01 2018 - 04:39:22 PST)
- David A Case (Thu Feb 01 2018 - 04:31:00 PST)
- ARMIN HODAEI (Wed Jan 31 2018 - 15:19:56 PST)
[AMBER] eChemInfo 2018 workshop on drug design in Milano
- Thomas Exner (Sat Feb 17 2018 - 02:51:15 PST)
[AMBER] Enquiry on ntt
- Ming Tang (Fri Feb 23 2018 - 19:28:40 PST)
- David A Case (Fri Feb 23 2018 - 18:56:35 PST)
- Chris Neale (Fri Feb 23 2018 - 15:00:25 PST)
- Ming Tang (Fri Feb 23 2018 - 14:50:13 PST)
- Ming Tang (Thu Feb 22 2018 - 14:40:41 PST)
- Tom Kurtzman (Thu Feb 22 2018 - 04:52:11 PST)
- Ming Tang (Thu Feb 22 2018 - 03:22:08 PST)
[AMBER] EULA/NVIDIA
- Ross Walker (Fri Feb 09 2018 - 04:50:35 PST)
- Chris Neale (Wed Feb 07 2018 - 19:27:40 PST)
- Adrian Roitberg (Mon Feb 05 2018 - 14:31:20 PST)
[AMBER] Extract Velocity (and Force) from Gromacs .trr trajectory using cpptraj
- Daniel Roe (Thu Feb 01 2018 - 06:03:48 PST)
[AMBER] Extracting lowest energy snapshot from trajectory
- Daniel Roe (Fri Feb 09 2018 - 04:27:38 PST)
- MOHD HOMAIDUR RAHMAN (Mon Feb 05 2018 - 08:28:04 PST)
[AMBER] ff15ipq and divalent ions
- David Cerutti (Mon Feb 12 2018 - 23:04:59 PST)
- Neha Gandhi (Mon Feb 12 2018 - 22:05:15 PST)
[AMBER] Forcefield for methylated and acetylated amino acids
- Junmei Wang (Thu Feb 08 2018 - 08:12:20 PST)
- Shahryar Alavi (Thu Feb 08 2018 - 07:55:27 PST)
[AMBER] Fwd: B-factor Values
- Mac Kevin Braza (Thu Feb 08 2018 - 23:13:44 PST)
[AMBER] gist analysis
- Steven Ramsey (Tue Feb 06 2018 - 17:47:52 PST)
- Sofia Vasilakaki (Tue Feb 06 2018 - 16:14:58 PST)
[AMBER] Has anyone determined a fix for QM_CHECK_PERIODIC or inability to include solvent in qmmask error
- Goetz, Andreas (Tue Feb 27 2018 - 23:59:18 PST)
- James Kress (Tue Feb 27 2018 - 19:26:53 PST)
- David A Case (Tue Feb 27 2018 - 17:50:13 PST)
- Gustavo Seabra (Tue Feb 27 2018 - 12:13:51 PST)
- James Kress (Tue Feb 27 2018 - 12:02:30 PST)
[AMBER] hbond analysis on DNA-protein complex
- Daniel Roe (Thu Feb 01 2018 - 06:05:41 PST)
[AMBER] How to generate parameters for two MG 2+ ions ---GTP
- David A Case (Mon Feb 26 2018 - 14:55:31 PST)
- Rana Rehan Khalid (Mon Feb 26 2018 - 08:02:02 PST)
[AMBER] how to run/install leap
- David A Case (Tue Feb 06 2018 - 10:59:23 PST)
- Mike Mazanetz (Tue Feb 06 2018 - 10:00:22 PST)
- Mike Mazanetz (Tue Feb 06 2018 - 08:39:54 PST)
[AMBER] how to run/install leap - help needed
- Mike Mazanetz (Tue Feb 06 2018 - 11:04:12 PST)
[AMBER] how to run/install leap - solved
- Mike Mazanetz (Tue Feb 06 2018 - 12:04:30 PST)
[AMBER] Information required about the potential of Amber software.
- David A Case (Mon Feb 12 2018 - 04:57:41 PST)
- Ubaid Ullah (Fri Feb 09 2018 - 20:10:56 PST)
[AMBER] Interface with DFTB+
- Holger Kruse (Tue Feb 27 2018 - 06:11:53 PST)
- Raimon Fabregat (Tue Feb 27 2018 - 02:26:55 PST)
[AMBER] Ion dissociation computed by umbrella sampling
- David A Case (Mon Feb 12 2018 - 04:30:17 PST)
- Veronika Jurásková (Thu Feb 08 2018 - 02:21:52 PST)
[AMBER] is that possible to change the size of the box in one direction in simulation?
- Parviz Seifpanahi Shabane (Thu Feb 01 2018 - 08:55:23 PST)
[AMBER] Is there a bug in how Amber16 handles qmmask and WAT?
- James Kress (Tue Feb 27 2018 - 19:06:03 PST)
- Goetz, Andreas (Tue Feb 27 2018 - 17:43:23 PST)
- David A Case (Tue Feb 27 2018 - 17:33:59 PST)
- James Kress (Tue Feb 27 2018 - 12:01:37 PST)
- Carlos Simmerling (Tue Feb 27 2018 - 10:54:33 PST)
- James Kress (Tue Feb 27 2018 - 10:48:51 PST)
- James Kress (Sun Feb 25 2018 - 12:55:27 PST)
- Chris Neale (Sun Feb 25 2018 - 11:05:54 PST)
- James Kress (Sun Feb 25 2018 - 11:03:06 PST)
- James Kress (Thu Feb 22 2018 - 14:10:31 PST)
- Daniel Roe (Thu Feb 22 2018 - 12:19:59 PST)
- James Kress (Thu Feb 22 2018 - 11:58:54 PST)
- James Kress (Wed Feb 21 2018 - 13:25:25 PST)
[AMBER] Jobs and Evens in CHARMM-GUI
- Jumin Lee (Mon Feb 05 2018 - 14:00:04 PST)
[AMBER] leap (UNKNOWN ATOM TYPE: O3)
- Ruth Helena Tichauer (Wed Feb 28 2018 - 11:18:45 PST)
- Kellon Belfon (Wed Feb 28 2018 - 09:59:52 PST)
- Ruth Helena Tichauer (Wed Feb 28 2018 - 05:01:08 PST)
- Markowska (Wed Feb 28 2018 - 04:55:15 PST)
- Ruth Helena Tichauer (Wed Feb 28 2018 - 04:46:59 PST)
[AMBER] lipidorder in cpptraj
- Daniel Roe (Fri Feb 09 2018 - 12:48:03 PST)
- Chitrak Gupta (Fri Feb 09 2018 - 11:27:17 PST)
- Daniel Roe (Thu Feb 08 2018 - 03:55:16 PST)
- Chitrak Gupta (Wed Feb 07 2018 - 16:13:59 PST)
[AMBER] Make install Error
- Elisa Pieri (Tue Feb 13 2018 - 06:57:28 PST)
- Elisa Pieri (Tue Feb 13 2018 - 06:03:00 PST)
- Hai Nguyen (Tue Feb 13 2018 - 05:27:41 PST)
- Hai Nguyen (Tue Feb 13 2018 - 05:22:57 PST)
- Elisa Pieri (Tue Feb 13 2018 - 05:11:03 PST)
- Hai Nguyen (Tue Feb 13 2018 - 04:30:55 PST)
- Elisa Pieri (Tue Feb 13 2018 - 01:46:05 PST)
[AMBER] Mask building problems
- James Kress (Tue Feb 20 2018 - 16:14:44 PST)
[AMBER] MD simulation of a protein at pH 3.0
- Rakesh Srivastava (Fri Feb 16 2018 - 20:46:16 PST)
- Cruzeiro,Vinicius Wilian D (Fri Feb 16 2018 - 06:01:48 PST)
- Rakesh Srivastava (Fri Feb 16 2018 - 04:15:48 PST)
[AMBER] MPI error in running a multi-sander job for TI calculation
- David A Case (Sun Feb 11 2018 - 05:30:12 PST)
- Ahsan Mohd (Sat Feb 10 2018 - 11:27:42 PST)
[AMBER] OL15 (leaprc.DNA.OL15) vs bsc1 (leaprc.DNA.bsc1).
- Saikat Pal (Tue Feb 20 2018 - 09:23:52 PST)
- Vlad Cojocaru (Tue Feb 20 2018 - 05:33:35 PST)
- Saikat Pal (Tue Feb 20 2018 - 04:41:06 PST)
[AMBER] Paramfit WRITE_ENERGY
- CA gmail (Wed Feb 07 2018 - 05:35:25 PST)
[AMBER] PatchingError: No changes made from this patch
- Elisa Pieri (Tue Feb 13 2018 - 06:32:19 PST)
- Daniel Roe (Tue Feb 13 2018 - 05:46:01 PST)
- Elisa Pieri (Tue Feb 13 2018 - 01:27:26 PST)
[AMBER] path_mode variable in SMD
- Feng Pan (Sat Feb 03 2018 - 16:52:15 PST)
- David Sáez (Fri Feb 02 2018 - 06:29:46 PST)
[AMBER] PB Bomb in pb_aaradi(): No radius assigned for atom 7 CB 3C
- Ray Luo (Sun Feb 11 2018 - 17:40:18 PST)
- Morrow,John Kenneth (Sun Feb 11 2018 - 14:08:57 PST)
[AMBER] PCA scree plots
- Daniel Roe (Thu Feb 01 2018 - 06:26:10 PST)
[AMBER] Ph.D. and Post-doc positions in molecular simulations and structural bioinformatics
- Jan Brezovsky (Thu Feb 08 2018 - 05:16:42 PST)
[AMBER] Placing ions within a maximum distance from the solute
- David A Case (Mon Feb 26 2018 - 04:47:18 PST)
- Nikolay N. Kuzmich (Mon Feb 26 2018 - 00:14:24 PST)
[AMBER] printcharges not working when imin=5 and maxcyc=0
- David Sáez (Thu Feb 01 2018 - 05:48:36 PST)
[AMBER] Problem calculating energies using cpptraj and sander API
- Lee-Ping Wang (Mon Feb 12 2018 - 19:40:36 PST)
- Jason Swails (Mon Feb 12 2018 - 19:31:23 PST)
- Lee-Ping Wang (Mon Feb 12 2018 - 14:16:27 PST)
[AMBER] Problem in installing Amber16
- Tasneem Kausar (Fri Feb 09 2018 - 02:18:41 PST)
- Daniel Roe (Thu Feb 08 2018 - 04:03:36 PST)
- Tasneem Kausar (Wed Feb 07 2018 - 19:42:18 PST)
- Elvis Martis (Wed Feb 07 2018 - 19:26:33 PST)
- Tasneem Kausar (Wed Feb 07 2018 - 19:14:29 PST)
- Tasneem Kausar (Wed Feb 07 2018 - 00:43:25 PST)
[AMBER] Problem with Atomtype of ligand in protein-ligand complex
- David A Case (Tue Feb 13 2018 - 09:40:19 PST)
- Sivasudhan R (Tue Feb 13 2018 - 06:43:52 PST)
- Daniel Roe (Tue Feb 13 2018 - 05:47:23 PST)
- Sivasudhan R (Mon Feb 12 2018 - 23:22:33 PST)
[AMBER] Problem with parallel install
- David A Case (Mon Feb 26 2018 - 18:30:05 PST)
- Kevin Keane (Mon Feb 26 2018 - 17:04:20 PST)
- Maria Clelia Milletti (Mon Feb 26 2018 - 14:04:25 PST)
[AMBER] Problem with using Monte Carlo Barostat algorithm in pmemd cuda
- David Cerutti (Sun Feb 18 2018 - 21:25:16 PST)
- Roma Mukhopadhyay (Sun Feb 18 2018 - 20:31:40 PST)
- David Cerutti (Sun Feb 18 2018 - 17:48:36 PST)
- David A Case (Sun Feb 18 2018 - 17:22:16 PST)
- Roma Mukhopadhyay (Sat Feb 17 2018 - 08:53:55 PST)
- Andreas Tosstorff (Sat Feb 17 2018 - 00:09:17 PST)
- Roma Mukhopadhyay (Fri Feb 16 2018 - 20:07:06 PST)
[AMBER] Quasi-harmonic analysis
- Chetna Tyagi (Fri Feb 09 2018 - 07:12:39 PST)
- Daniel Roe (Fri Feb 09 2018 - 04:35:09 PST)
- Chetna Tyagi (Tue Feb 06 2018 - 06:50:52 PST)
[AMBER] Query on thermodynamic integration of complexes involving metal ions
- muthu kumaran (Thu Feb 01 2018 - 20:32:53 PST)
- David A Case (Thu Feb 01 2018 - 04:25:28 PST)
- muthu kumaran (Wed Jan 31 2018 - 21:33:20 PST)
[AMBER] Question about how to compute kinetic energy from velocity trajectory
- Lee-Ping Wang (Tue Feb 20 2018 - 15:38:46 PST)
- Daniel Roe (Tue Feb 20 2018 - 12:36:38 PST)
- Lee-Ping Wang (Mon Feb 12 2018 - 12:04:21 PST)
[AMBER] Question about proper usage of pysander
- Jason Swails (Tue Feb 13 2018 - 13:05:30 PST)
- Lee-Ping Wang (Tue Feb 13 2018 - 10:49:54 PST)
- Lee-Ping Wang (Tue Feb 13 2018 - 10:47:13 PST)
- David A Case (Tue Feb 13 2018 - 09:53:54 PST)
- Hai Nguyen (Tue Feb 13 2018 - 09:34:07 PST)
- Hai Nguyen (Tue Feb 13 2018 - 09:32:59 PST)
- Lee-Ping Wang (Tue Feb 13 2018 - 07:31:06 PST)
[AMBER] Question about using cpptraj - Script
- Gustavo Seabra (Wed Feb 28 2018 - 12:59:51 PST)
- Marcelo Andrade Chagas (Wed Feb 28 2018 - 11:28:02 PST)
[AMBER] RDF
- Gustavo Seabra (Fri Feb 23 2018 - 11:13:46 PST)
- Marcelo Andrade Chagas (Fri Feb 23 2018 - 10:39:06 PST)
[AMBER] Regarding error in frcmod file
- David A Case (Tue Feb 13 2018 - 09:34:11 PST)
- Aashish Bhatt (Tue Feb 13 2018 - 07:30:23 PST)
- Aashish Bhatt (Mon Feb 12 2018 - 05:46:53 PST)
[AMBER] Regarding termination of pmemd.cuda
- Rajarshi Roy (Thu Feb 08 2018 - 00:41:25 PST)
[AMBER] Regarding vdW (or other) parameters for type: Pb
- Pengfei Li (Thu Feb 01 2018 - 08:27:59 PST)
- Lorenzo Gontrani (Thu Feb 01 2018 - 02:19:42 PST)
- Garima Singh (Thu Feb 01 2018 - 02:03:48 PST)
[AMBER] Reorienting the protein during simulation
- Daniel Roe (Thu Feb 01 2018 - 05:59:19 PST)
[AMBER] RMSD with cpptraj
- Rui, Huan (Fri Feb 09 2018 - 13:54:37 PST)
- Daniel Roe (Fri Feb 09 2018 - 13:36:20 PST)
- Rui, Huan (Fri Feb 09 2018 - 13:29:17 PST)
- Rui, Huan (Fri Feb 09 2018 - 11:50:37 PST)
- Rui, Huan (Fri Feb 09 2018 - 11:46:21 PST)
- Carlos Simmerling (Fri Feb 09 2018 - 11:40:48 PST)
- Rui, Huan (Fri Feb 09 2018 - 11:38:32 PST)
[AMBER] sander API does not support EP with igb 6
- David Cerutti (Fri Feb 16 2018 - 07:01:08 PST)
- Lee-Ping Wang (Fri Feb 16 2018 - 05:44:16 PST)
[AMBER] Scaling QM energy/forces
- Goetz, Andreas (Tue Feb 20 2018 - 12:29:34 PST)
- Raimon Fabregat (Mon Feb 19 2018 - 06:50:16 PST)
[AMBER] selection of the type of box in molecular dynamics in AMBER
- David A Case (Fri Feb 23 2018 - 05:14:54 PST)
- Vikram Dalal (Thu Feb 22 2018 - 13:22:38 PST)
[AMBER] setbox for octahedral
- Daniel Roe (Fri Feb 09 2018 - 04:21:42 PST)
- David A Case (Sun Feb 04 2018 - 05:29:15 PST)
- accuratefreeenergy.gmail.com (Fri Feb 02 2018 - 14:08:53 PST)
- Andrew Schaub (Fri Feb 02 2018 - 10:07:57 PST)
[AMBER] Simulation does not restart from restart file written in previous step.
- Abhilash J (Sat Feb 24 2018 - 05:52:52 PST)
- David A Case (Fri Feb 23 2018 - 10:29:25 PST)
- Abhilash J (Fri Feb 23 2018 - 04:49:29 PST)
[AMBER] SMD using Orca for QM region unknown atom specifier
- Ruth Helena Tichauer (Mon Feb 12 2018 - 06:10:51 PST)
- Ruth Helena Tichauer (Mon Feb 12 2018 - 05:57:23 PST)
- David A Case (Mon Feb 12 2018 - 04:44:22 PST)
- Ruth Helena Tichauer (Fri Feb 09 2018 - 02:03:57 PST)
- Goetz, Andreas (Thu Feb 08 2018 - 13:52:56 PST)
- Ruth Helena Tichauer (Thu Feb 08 2018 - 12:37:28 PST)
[AMBER] solvatebox iso error
- Daniel Roe (Fri Feb 09 2018 - 08:38:40 PST)
- Ahmed Mashaly (Fri Feb 09 2018 - 08:23:48 PST)
- Daniel Roe (Fri Feb 09 2018 - 08:10:46 PST)
- Daniel Roe (Fri Feb 09 2018 - 06:02:16 PST)
- Ahmed Mashaly (Thu Feb 08 2018 - 08:32:58 PST)
- Ahmed Mashaly (Thu Feb 08 2018 - 05:16:17 PST)
- Daniel Roe (Thu Feb 08 2018 - 04:14:37 PST)
- Ahmed Mashaly (Wed Feb 07 2018 - 10:10:21 PST)
[AMBER] some programs do not appear
- David A Case (Tue Feb 13 2018 - 07:13:09 PST)
- Hai Nguyen (Mon Feb 12 2018 - 14:55:23 PST)
- Ibrahim Said (Mon Feb 12 2018 - 14:50:09 PST)
[AMBER] Strong Na+-ASP interactions
- Rui, Huan (Mon Feb 12 2018 - 06:33:29 PST)
- David A Case (Mon Feb 12 2018 - 04:50:46 PST)
- Rui, Huan (Fri Feb 09 2018 - 08:39:06 PST)
- Carlos Simmerling (Fri Feb 09 2018 - 07:00:43 PST)
- Rui, Huan (Fri Feb 09 2018 - 06:57:14 PST)
[AMBER] STSM sample files
- Feng Pan (Mon Feb 12 2018 - 11:26:01 PST)
- Szymon Żaczek (Mon Feb 12 2018 - 00:48:31 PST)
[AMBER] The unperturbed charge of the unit is not integral": really nothing to care about?
- David A Case (Thu Feb 22 2018 - 09:33:36 PST)
- Nikolay N. Kuzmich (Thu Feb 22 2018 - 08:18:49 PST)
[AMBER] The unperturbed charge of the unit is not integral: really nothing to care about?
- Nikolay N. Kuzmich (Fri Feb 23 2018 - 09:33:07 PST)
[AMBER] Thermodynamic Integration query
- Sowmya Indrakumar (Wed Feb 14 2018 - 01:19:53 PST)
- Daniel Mermelstein (Tue Feb 13 2018 - 22:03:47 PST)
- Sowmya Indrakumar (Fri Feb 02 2018 - 02:15:48 PST)
[AMBER] Torsion angle frequency
- Roitberg,Adrian E (Fri Feb 16 2018 - 11:45:45 PST)
- Yuliana Bosken (Fri Feb 16 2018 - 11:35:56 PST)
- Lizelle Lubbe (Thu Feb 15 2018 - 23:56:30 PST)
[AMBER] Trajectory processing
- Daniel Roe (Fri Feb 09 2018 - 05:48:13 PST)
- Ming Tang (Thu Feb 08 2018 - 16:39:51 PST)
[AMBER] trouble with pdb4amber
- David A Case (Mon Feb 26 2018 - 14:50:57 PST)
- Hai Nguyen (Mon Feb 26 2018 - 07:45:03 PST)
- Jennifer L. Muzyka (Mon Feb 26 2018 - 06:49:42 PST)
- Jennifer L. Muzyka (Mon Feb 26 2018 - 06:44:25 PST)
- Jennifer L. Muzyka (Mon Feb 26 2018 - 06:20:01 PST)
- Jennifer L. Muzyka (Mon Feb 26 2018 - 06:18:52 PST)
- Hai Nguyen (Sun Feb 25 2018 - 10:38:50 PST)
- David A Case (Sun Feb 25 2018 - 09:52:45 PST)
- Jennifer L. Muzyka (Sun Feb 25 2018 - 09:18:12 PST)
[AMBER] Units used in ff14sb
- John Chodera (Tue Feb 06 2018 - 15:18:47 PST)
- Siddhartha Jain (Mon Feb 05 2018 - 08:40:50 PST)
- Carlos Simmerling (Mon Feb 05 2018 - 08:30:37 PST)
- Siddhartha Jain (Mon Feb 05 2018 - 08:15:35 PST)
- Carlos Simmerling (Mon Feb 05 2018 - 08:06:47 PST)
- Siddhartha Jain (Sun Feb 04 2018 - 14:16:41 PST)
[AMBER] Updated Website
- James Kress (Mon Feb 05 2018 - 11:47:42 PST)
[AMBER] Use amber output velocity for different system
- Daniel Roe (Thu Feb 01 2018 - 06:06:48 PST)
[AMBER] Using solvatebox with a SO2 molecule - difficulties in adding duplicate oxygen atoms in .pdb
- David A Case (Thu Feb 22 2018 - 09:36:45 PST)
- M Conte (Thu Feb 22 2018 - 08:52:48 PST)
[AMBER] visualization of long simulation data with out downloading .mdcrd file
- Elvis Martis (Wed Feb 21 2018 - 05:43:37 PST)
- Rana Rehan Khalid (Wed Feb 21 2018 - 05:23:27 PST)
[AMBER] workshop amber Technion Israel
- Fabian Glaser (Mon Feb 19 2018 - 23:41:38 PST)

Amber Archive Feb 2018 by subject