Amber Archive Mar 2021: by subject

[AMBER] 3D-RISM solvent placement with MoFT
- He, Amy (Mon Mar 29 2021 - 22:16:06 PDT)
- George Madalin Giambasu (Sun Mar 28 2021 - 18:42:25 PDT)
- He, Amy (Wed Mar 24 2021 - 21:59:06 PDT)
- George M. Giambasu (Tue Mar 23 2021 - 18:31:53 PDT)
- He, Amy (Mon Mar 22 2021 - 10:32:12 PDT)
- He, Amy (Sun Mar 21 2021 - 19:10:45 PDT)
[AMBER] About the extract snapshop as input files from a trajectory files
- 辛志宏 (Sun Mar 14 2021 - 03:09:37 PDT)
[AMBER] Addition of hydrogens - isoelectric point of protein
- Prasanth G, Research Scholar (Fri Mar 26 2021 - 18:25:39 PDT)
- Adrian Roitberg (Thu Mar 25 2021 - 12:14:21 PDT)
- Prasanth G, Research Scholar (Thu Mar 25 2021 - 12:11:49 PDT)
[AMBER] AMBER 18 Installation error
- David A Case (Fri Mar 19 2021 - 17:52:37 PDT)
- Rituparna Roy (Fri Mar 19 2021 - 07:29:44 PDT)
- David A Case (Fri Mar 19 2021 - 06:56:18 PDT)
- Rituparna Roy (Fri Mar 19 2021 - 01:35:13 PDT)
[AMBER] AMBER Digest, Vol 3300, Issue 1
- richa anand (Sat Mar 13 2021 - 00:29:36 PST)
[AMBER] Amber-forcefield for QM/MM calculation
- Rinsha Chk (Mon Mar 01 2021 - 05:05:28 PST)
[AMBER] AmberTools20 fails to compile with gcc10 (with workaround)
- Charo del Genio (Mon Mar 15 2021 - 04:18:35 PDT)
- Carlos Simmerling (Sun Mar 14 2021 - 14:18:33 PDT)
- David A Case (Sun Mar 14 2021 - 13:25:33 PDT)
- Charo del Genio (Sun Mar 14 2021 - 07:41:06 PDT)
- David A Case (Sat Mar 13 2021 - 18:02:18 PST)
- David A Case (Sat Mar 13 2021 - 14:03:57 PST)
- aishen.free.fr (Sat Mar 13 2021 - 13:55:23 PST)
- Charo del Genio (Sat Mar 13 2021 - 12:06:20 PST)
[AMBER] Ambertools20 with amber18
- David A Case (Fri Mar 05 2021 - 11:44:27 PST)
- Pinky Mazumder (Fri Mar 05 2021 - 10:32:17 PST)
[AMBER] Antechamber and mol2 file with .<TRIPOS>UNITY_ATOM_ATTR
- David A Case (Wed Mar 31 2021 - 05:45:28 PDT)
- Alan (Wed Mar 31 2021 - 00:18:12 PDT)
[AMBER] Apply Lennar-Jones potential between small molecules
- Ming Tang (Wed Mar 24 2021 - 15:55:41 PDT)
- Daniel Roe (Wed Mar 24 2021 - 06:48:09 PDT)
- Ming Tang (Tue Mar 23 2021 - 16:20:59 PDT)
- Carlos Simmerling (Tue Mar 23 2021 - 03:35:23 PDT)
- Ming Tang (Mon Mar 22 2021 - 21:31:19 PDT)
- Carlos Simmerling (Thu Mar 18 2021 - 08:05:49 PDT)
- Ming Tang (Thu Mar 18 2021 - 07:53:33 PDT)
- David A Case (Thu Mar 18 2021 - 07:51:06 PDT)
- Carlos Simmerling (Thu Mar 18 2021 - 03:35:40 PDT)
- Ming Tang (Wed Mar 17 2021 - 21:15:18 PDT)
- Carlos Simmerling (Tue Mar 16 2021 - 06:41:38 PDT)
- David A Case (Tue Mar 16 2021 - 05:55:43 PDT)
- Carlos Simmerling (Tue Mar 16 2021 - 05:32:12 PDT)
- Ming Tang (Mon Mar 15 2021 - 16:28:21 PDT)
[AMBER] atom number difference in topology and simulated trajectory
- Elvis A F Martis (Sun Mar 07 2021 - 21:24:11 PST)
- Ayesha Fatima (Sun Mar 07 2021 - 08:50:12 PST)
- Elvis A F Martis (Sun Feb 28 2021 - 22:10:24 PST)
- Ayesha Fatima (Sun Feb 28 2021 - 08:39:55 PST)
[AMBER] Benchmarks for new RTX3060
- Игорь Злотников (Tue Mar 23 2021 - 10:52:15 PDT)
- Игорь Злотников (Tue Mar 23 2021 - 10:43:23 PDT)
[AMBER] Calculating displacement from PMF
- Pinky Mazumder (Wed Mar 31 2021 - 06:58:49 PDT)
- Pinky Mazumder (Tue Mar 30 2021 - 10:10:08 PDT)
[AMBER] Calculating SASA using Surf and Molsurf
- Loo Kang (Mon Mar 29 2021 - 19:10:28 PDT)
[AMBER] Calculation halted on pmemd.cuda
- David A Case (Sun Mar 28 2021 - 05:31:32 PDT)
- Carlos Simmerling (Sun Mar 28 2021 - 04:25:19 PDT)
- 库米尔 (Sun Mar 28 2021 - 00:22:04 PDT)
- Carlos Simmerling (Fri Mar 26 2021 - 18:32:29 PDT)
- 库米尔 (Fri Mar 26 2021 - 17:10:06 PDT)
[AMBER] CHARMM Output - Empty Restraint File
- Carlos Simmerling (Mon Mar 29 2021 - 11:25:48 PDT)
- Aanshi Gandhi (Mon Mar 29 2021 - 10:29:52 PDT)
- Carlos Simmerling (Mon Mar 29 2021 - 09:57:08 PDT)
- Aanshi Gandhi (Mon Mar 29 2021 - 08:46:46 PDT)
[AMBER] Clustering based on predefined centroids
- Christina Bergonzo (Fri Mar 26 2021 - 05:35:23 PDT)
- Abhilash J (Thu Mar 25 2021 - 13:17:27 PDT)
[AMBER] constant ph md
- Adrian Roitberg (Thu Mar 11 2021 - 08:16:40 PST)
- Abhik Ghosh Moulick (Thu Mar 11 2021 - 08:00:46 PST)
[AMBER] Conversion of CHARMM optimized pdb to AMBER compatible pdb
- David A Case (Fri Mar 26 2021 - 13:34:39 PDT)
- Carlos Simmerling (Fri Mar 26 2021 - 09:36:44 PDT)
- Cato, Lee (Fri Mar 26 2021 - 09:34:32 PDT)
[AMBER] Convert SIRAH coarse-grained model back to all-atomic pdb file format?
- Matias Machado (Wed Mar 31 2021 - 08:26:05 PDT)
- Carlos Simmerling (Wed Mar 31 2021 - 04:00:48 PDT)
- Dr. Anselm Horn (Wed Mar 31 2021 - 01:08:58 PDT)
- Charo del Genio (Wed Mar 31 2021 - 00:39:45 PDT)
- Michael Shokhen (Tue Mar 30 2021 - 23:39:57 PDT)
[AMBER] CpHMD with structurally different protonation states?
- Dr. Anselm Horn (Thu Mar 25 2021 - 01:18:32 PDT)
- Adrian Roitberg (Wed Mar 24 2021 - 10:22:59 PDT)
- Cruzeiro, Vinicius (Wed Mar 24 2021 - 10:12:22 PDT)
- Dr. Anselm Horn (Wed Mar 24 2021 - 04:58:04 PDT)
[AMBER] cpptraj killed
- Mariano Curti (Tue Mar 23 2021 - 01:28:07 PDT)
- Gustaf Olsson (Tue Mar 23 2021 - 00:45:34 PDT)
- MYRIAN TORRES RICO (Mon Mar 22 2021 - 10:18:51 PDT)
- Daniel Roe (Mon Mar 22 2021 - 07:25:50 PDT)
- MYRIAN TORRES RICO (Mon Mar 22 2021 - 02:37:51 PDT)
[AMBER] Discrepancy in pb binding energy (MMPBSA.py tutorial)
- Ali Saad Kusay (Wed Mar 24 2021 - 06:33:10 PDT)
[AMBER] Distance tolerance for identifying common atoms in thermodynamics integration
- zz sheng (Fri Mar 26 2021 - 13:56:59 PDT)
- David A Case (Fri Mar 26 2021 - 13:40:19 PDT)
- zz sheng (Fri Mar 26 2021 - 11:19:11 PDT)
[AMBER] Effect of different gamma_ln values
- Adrian Roitberg (Mon Mar 01 2021 - 15:42:50 PST)
- Liao (Mon Mar 01 2021 - 12:29:29 PST)
[AMBER] Electric Field Gradient
- James Kress (Thu Mar 25 2021 - 09:23:29 PDT)
- David A Case (Thu Mar 25 2021 - 05:48:45 PDT)
- Mani Radh (Thu Mar 25 2021 - 04:24:42 PDT)
[AMBER] Energy minimization problem
- David A Case (Sun Mar 14 2021 - 05:56:48 PDT)
- richa anand (Sun Mar 14 2021 - 00:15:39 PST)
[AMBER] erro: cudaMemcpy GpuBuffer::Download failed an illegal memory access was encountered
- Renato Araujo (Mon Mar 29 2021 - 10:42:07 PDT)
- Song, Lin (Mon Mar 29 2021 - 10:37:33 PDT)
- Renato Araujo (Mon Mar 29 2021 - 10:16:47 PDT)
- David A Case (Mon Mar 29 2021 - 09:36:08 PDT)
- Renato Araujo (Mon Mar 29 2021 - 05:47:19 PDT)
- David A Case (Wed Mar 24 2021 - 08:07:13 PDT)
- Renato Araujo (Wed Mar 24 2021 - 06:30:11 PDT)
- Renato Araujo (Wed Mar 24 2021 - 05:06:27 PDT)
- David A Case (Wed Mar 24 2021 - 04:35:12 PDT)
- Renato Araujo (Wed Mar 24 2021 - 04:19:17 PDT)
[AMBER] Error in tleap
- richa anand (Fri Mar 12 2021 - 02:04:28 PST)
[AMBER] Error when compiling AMBER20
- David A Case (Mon Mar 08 2021 - 05:13:29 PST)
- fmying.xmu.edu.cn (Sun Mar 07 2021 - 22:38:32 PST)
[AMBER] Force field parameters for TYS ?
- Dr. Anselm Horn (Fri Mar 26 2021 - 11:44:11 PDT)
[AMBER] Free Energy Calculations using LIE and FEW
- Helena Damtoft Tjørnelund (Tue Mar 02 2021 - 02:21:27 PST)
[AMBER] GB-HCP Example File and Setup
- Richard Kullmann (Wed Mar 24 2021 - 08:07:46 PDT)
[AMBER] gcc9
- Gustaf Olsson (Thu Mar 04 2021 - 23:44:45 PST)
- aishen.free.fr (Thu Mar 04 2021 - 23:05:50 PST)
[AMBER] Generating library from cif file.
- David A Case (Mon Mar 08 2021 - 08:31:40 PST)
- sriram raghavan (Mon Mar 08 2021 - 07:24:10 PST)
[AMBER] GPU installation error amber18
- David A Case (Thu Mar 11 2021 - 05:54:22 PST)
- Renato Araujo (Thu Mar 11 2021 - 04:53:14 PST)
[AMBER] hbond cpptraj
- Clorice Reinhardt (Mon Mar 15 2021 - 15:27:27 PDT)
- Jon Uranga (Mon Mar 15 2021 - 06:47:17 PDT)
[AMBER] How to assess mutant-induced instability with MM-GBSA
- David A Case (Sat Mar 20 2021 - 06:08:07 PDT)
- Matthew Guberman-Pfeffer (Fri Mar 19 2021 - 13:49:37 PDT)
[AMBER] How to define COM for groups in ASMD
- Kellon Belfon (Tue Mar 09 2021 - 18:37:38 PST)
- Matthew Guberman-Pfeffer (Sat Mar 06 2021 - 00:12:38 PST)
[AMBER] How to plot the Phi-Psi picture in Section 7 of “Tutorial 6.6 Nudged Elastic Band (NEB) simulations”?
- Carlos Simmerling (Wed Mar 03 2021 - 06:19:36 PST)
- Christina Bergonzo (Wed Mar 03 2021 - 06:17:30 PST)
- Li Dailin (Tue Mar 02 2021 - 20:10:01 PST)
[AMBER] Installation Ambertools20 Mac M1 (arm64)
- Mailing list (Mon Mar 15 2021 - 01:38:43 PDT)
- Gould, Ian R (Mon Mar 15 2021 - 01:12:52 PDT)
- Mailing list (Sun Mar 14 2021 - 05:59:40 PDT)
[AMBER] Interaction energy by MM-PBSA for a superantigen with important Zn(II) center
- SATYAJIT KHATUA (Fri Mar 05 2021 - 02:53:07 PST)
[AMBER] Is it possible to create a deb for ubuntu or a pypi one ?
- aishen.free.fr (Mon Mar 29 2021 - 12:24:17 PDT)
- David A Case (Mon Mar 29 2021 - 05:28:53 PDT)
- Hrishikesh Dhondge (Mon Mar 29 2021 - 00:13:29 PDT)
- David A Case (Sun Mar 28 2021 - 14:06:07 PDT)
- aishen.free.fr (Sun Mar 28 2021 - 08:22:59 PDT)
[AMBER] Is it possible to obtain vacuum charges (and only vacuum charges) with mdgx?
- Luis Simon (Mon Mar 08 2021 - 01:48:10 PST)
[AMBER] Ligand moving out of active site after 250ns
- Kenneth Huang (Sat Mar 13 2021 - 08:43:09 PST)
- Sruthi Sudhakar (Fri Mar 12 2021 - 22:08:23 PST)
[AMBER] LJ parameters
- Anthony Cruz-Balberdy (Wed Mar 10 2021 - 10:10:48 PST)
- LOZANO ORDOÑEZ, HECTOR (Wed Mar 10 2021 - 09:48:51 PST)
- Luis Simon (Wed Mar 10 2021 - 09:14:57 PST)
- LOZANO ORDOÑEZ, HECTOR (Wed Mar 10 2021 - 08:59:33 PST)
[AMBER] Loading Topology & Trajectory Files
- Gustaf Olsson (Wed Mar 24 2021 - 07:00:36 PDT)
- Daniel Roe (Wed Mar 24 2021 - 06:37:50 PDT)
- Gustaf Olsson (Tue Mar 23 2021 - 02:51:24 PDT)
- Daniel Roe (Mon Mar 22 2021 - 07:37:49 PDT)
- Jatin Kashyap (Fri Mar 19 2021 - 14:24:41 PDT)
[AMBER] makeDIST_RST
- Ming Tang (Sun Mar 14 2021 - 01:01:37 PST)
- Ming Tang (Wed Mar 10 2021 - 17:39:08 PST)
- David A Case (Tue Mar 09 2021 - 17:58:43 PST)
- Daniel Roe (Tue Mar 09 2021 - 15:36:20 PST)
- Ming Tang (Tue Mar 09 2021 - 14:51:09 PST)
- David A Case (Sun Mar 07 2021 - 05:06:17 PST)
- Ming Tang (Sat Mar 06 2021 - 18:20:58 PST)
- Daniel Roe (Thu Mar 04 2021 - 08:17:50 PST)
- David A Case (Thu Mar 04 2021 - 05:41:04 PST)
- Ming Tang (Wed Mar 03 2021 - 21:04:27 PST)
[AMBER] MCPB.py ZINC Mediated interactions parameterization
- Rana Rehan Khalid (Mon Mar 15 2021 - 14:56:17 PDT)
[AMBER] Missing atom types for ligand with chlorine atoms
- David A Case (Tue Mar 16 2021 - 06:03:08 PDT)
- Juraj Dobias (Tue Mar 16 2021 - 01:27:05 PDT)
- Aliakbartehrani Zahra (Tue Mar 16 2021 - 00:23:38 PDT)
[AMBER] MMPBSA errors
- David A Case (Thu Mar 25 2021 - 05:42:17 PDT)
- A. Bakheit (Thu Mar 25 2021 - 03:15:11 PDT)
[AMBER] MMPBSA per residue decomposition - Calculation speed
- David A Case (Wed Mar 31 2021 - 05:23:17 PDT)
- Jatin Kashyap (Tue Mar 30 2021 - 21:51:53 PDT)
- David A Case (Fri Mar 19 2021 - 06:59:51 PDT)
- Jatin Kashyap (Fri Mar 19 2021 - 03:11:52 PDT)
[AMBER] MMPBSA/ Parmed error
- Jenny 148 (Mon Mar 08 2021 - 07:16:02 PST)
- David A Case (Sat Mar 06 2021 - 05:48:55 PST)
- Jenny 148 (Fri Mar 05 2021 - 23:02:56 PST)
- Hai Nguyen (Wed Mar 03 2021 - 18:18:53 PST)
- Sruthi Sudhakar (Wed Mar 03 2021 - 06:32:24 PST)
- Jenny 148 (Wed Mar 03 2021 - 06:18:46 PST)
- David A Case (Wed Mar 03 2021 - 05:30:52 PST)
- Jenny 148 (Tue Mar 02 2021 - 22:39:15 PST)
[AMBER] New in CPPTRAJ
- Nikolay N. Kuzmich (Fri Mar 19 2021 - 12:35:57 PDT)
- Jatin Kashyap (Fri Mar 19 2021 - 03:46:35 PDT)
- An Ta (Fri Mar 19 2021 - 03:41:58 PDT)
- aishen.free.fr (Fri Mar 19 2021 - 00:29:02 PDT)
- Gustavo Seabra (Thu Mar 18 2021 - 16:52:51 PDT)
- Daniel Roe (Thu Mar 18 2021 - 09:44:06 PDT)
[AMBER] Pair interaction energy
- Eduardo R. Almeida (Wed Mar 10 2021 - 05:23:41 PST)
- Dr. Anselm Horn (Wed Mar 10 2021 - 00:15:22 PST)
- Eduardo R. Almeida (Tue Mar 09 2021 - 14:33:43 PST)
- Eduardo R. Almeida (Tue Mar 09 2021 - 12:04:46 PST)
- Dr. Anselm Horn (Tue Mar 09 2021 - 11:50:42 PST)
- Eduardo R. Almeida (Tue Mar 09 2021 - 06:53:50 PST)
[AMBER] Parametrization of Virtual sites in Halogens
- David Cerutti (Fri Mar 05 2021 - 07:28:51 PST)
[AMBER] Pending deprecation of paramfit: Amber21 or Amber22?
- David Cerutti (Fri Mar 05 2021 - 08:01:22 PST)
[AMBER] Pmemd to run TI on protein mutations
- zz sheng (Thu Mar 25 2021 - 07:09:38 PDT)
- Carlos Simmerling (Mon Mar 22 2021 - 12:58:23 PDT)
- zz sheng (Mon Mar 22 2021 - 11:00:27 PDT)
[AMBER] pmemd.cuda unstable with ff19SB+OPC and HMassRepartition
- Tucker Burgin (Mon Mar 22 2021 - 08:10:42 PDT)
- David A Case (Thu Mar 11 2021 - 05:48:30 PST)
- Gerald Monard (Thu Mar 11 2021 - 03:47:07 PST)
- Carlos Simmerling (Wed Mar 10 2021 - 12:52:30 PST)
- Tucker Burgin (Wed Mar 10 2021 - 11:25:22 PST)
[AMBER] positional and NMR distance restraints together
- David A Case (Tue Mar 02 2021 - 06:13:25 PST)
- Qinghua Liao (Mon Mar 01 2021 - 17:15:31 PST)
[AMBER] Practical questions on NMR-refinment
- David A Case (Thu Mar 04 2021 - 13:20:27 PST)
- Gustavo Seabra (Thu Mar 04 2021 - 08:56:18 PST)
- David A Case (Wed Mar 03 2021 - 18:31:08 PST)
- Gustavo Seabra (Wed Mar 03 2021 - 12:33:51 PST)
[AMBER] Problem Running E-REMD on GPUs
- Matthew Guberman-Pfeffer (Thu Mar 04 2021 - 19:13:20 PST)
[AMBER] Problem with AMBER20 compilation using Intel/20.4 compiler
- Shawn Brown (Thu Mar 25 2021 - 05:20:16 PDT)
- Samuel Mohan Dass, Premila (Wed Mar 24 2021 - 14:10:22 PDT)
- David A Case (Wed Mar 24 2021 - 13:50:45 PDT)
- Shawn Brown (Wed Mar 24 2021 - 06:43:36 PDT)
- Samuel Mohan Dass, Premila (Tue Mar 09 2021 - 09:23:34 PST)
- David A Case (Tue Mar 09 2021 - 09:15:56 PST)
- Samuel Mohan Dass, Premila (Mon Mar 08 2021 - 11:25:09 PST)
- Samuel Mohan Dass, Premila (Mon Mar 08 2021 - 11:20:52 PST)
[AMBER] Problem with CG minimization in implicit solvent
- Chris Neale (Thu Mar 11 2021 - 20:33:37 PST)
- Alejandro Gil Ley (Thu Mar 11 2021 - 13:56:26 PST)
- David A Case (Thu Mar 11 2021 - 13:18:35 PST)
- Adrian Roitberg (Thu Mar 11 2021 - 07:36:49 PST)
- Alejandro Gil Ley (Wed Mar 10 2021 - 11:17:05 PST)
[AMBER] Problem with packmol-memgen when I try to installing Amber20 in GPU
- David A Case (Fri Mar 26 2021 - 13:45:06 PDT)
- Dr. Gerardo Pérez Hernández (Fri Mar 26 2021 - 13:10:09 PDT)
- Stephan Schott (Fri Mar 26 2021 - 05:21:12 PDT)
- David A Case (Fri Mar 26 2021 - 04:58:58 PDT)
- Dr. Gerardo Pérez Hernández (Fri Mar 26 2021 - 04:00:07 PDT)
[AMBER] Request for the sha256sum od amber20
- Hector Martinez-Seara (Sat Mar 13 2021 - 02:43:07 PST)
[AMBER] Running MMPBSA on protein membrane system built using CHARMMGUI
- Chuck is Busy (Sat Mar 13 2021 - 19:11:04 PST)
- Ray Luo (Sat Mar 13 2021 - 18:33:34 PST)
- David A Case (Sat Mar 13 2021 - 18:08:48 PST)
- Chuck is Busy (Sat Mar 13 2021 - 15:48:32 PST)
- Ray Luo (Sat Mar 13 2021 - 15:31:44 PST)
- Chuck is Busy (Sat Mar 13 2021 - 15:03:08 PST)
- David A Case (Sat Mar 13 2021 - 14:08:06 PST)
- Chuck is Busy (Sat Mar 13 2021 - 09:51:09 PST)
[AMBER] sander/orca/xtb ：Low parallel efficiency
- Adrian Roitberg (Thu Mar 11 2021 - 06:11:30 PST)
- wangjianing_mail (Wed Mar 10 2021 - 20:12:58 PST)
[AMBER] saving pdb and rst at specific frames in trajectory
- Daniel Roe (Mon Mar 22 2021 - 07:43:42 PDT)
- Gustaf Olsson (Thu Mar 18 2021 - 02:01:06 PDT)
- Gustaf Olsson (Thu Mar 18 2021 - 01:39:51 PDT)
- Sadaf Rani (Thu Mar 18 2021 - 00:40:22 PDT)
- Sadaf Rani (Wed Mar 17 2021 - 07:09:53 PDT)
- Gustaf Olsson (Wed Mar 17 2021 - 06:48:58 PDT)
- Sadaf Rani (Wed Mar 17 2021 - 06:23:17 PDT)
[AMBER] Secstruct error
- Daniel Roe (Sat Mar 13 2021 - 05:52:32 PST)
- Kodituwakku,Dimuthu Nirmani (Wed Mar 10 2021 - 19:48:34 PST)
[AMBER] Seeking suggestions for breaking a covalent link between atoms
- David A Case (Wed Mar 24 2021 - 08:17:49 PDT)
- Amit Sharma (Asstt. Prof., MCARS) (Wed Mar 24 2021 - 07:28:11 PDT)
- David A Case (Tue Mar 23 2021 - 06:40:29 PDT)
- Amit Sharma (Asstt. Prof., MCARS) (Tue Mar 23 2021 - 01:54:59 PDT)
[AMBER] segmentation fault error
- David A Case (Wed Mar 17 2021 - 06:58:54 PDT)
- richa anand (Tue Mar 16 2021 - 23:29:45 PDT)
[AMBER] Selection of forcefield for protein-ligand simulations
- Jaime Rubio Martinez (Sun Mar 28 2021 - 02:46:33 PDT)
- Thomas Cheatham (Fri Mar 26 2021 - 17:52:47 PDT)
- Prasanth G, Research Scholar (Fri Mar 26 2021 - 17:24:26 PDT)
- Carlos Simmerling (Thu Mar 25 2021 - 12:49:54 PDT)
- Prasanth G, Research Scholar (Thu Mar 25 2021 - 12:22:18 PDT)
[AMBER] Simulation of optimized ligand without docking
- David A Case (Wed Mar 03 2021 - 05:37:09 PST)
- Ramanathan Rajesh (Wed Mar 03 2021 - 04:19:38 PST)
[AMBER] Single Point QM/MM energy using Amber-Q-Chem interface
- Clorice Reinhardt (Mon Mar 08 2021 - 13:53:08 PST)
- Bowleg, Jerrano (Mon Mar 08 2021 - 09:56:48 PST)
- Clorice Reinhardt (Mon Mar 08 2021 - 08:55:49 PST)
- Bowleg, Jerrano (Mon Mar 08 2021 - 07:55:54 PST)
[AMBER] SIRAH CG Protein with Implicit Solvent
- Leung, Jeremy (Mon Mar 22 2021 - 08:59:09 PDT)
- Matias Machado (Sun Mar 21 2021 - 07:55:38 PDT)
- Carlos Simmerling (Sun Mar 21 2021 - 07:00:45 PDT)
- Leung, Jeremy (Sat Mar 20 2021 - 10:09:31 PDT)
[AMBER] Solvating my box with specified number of water molecules
- Daniel Roe (Mon Mar 22 2021 - 07:22:32 PDT)
- Matias Machado (Sun Mar 21 2021 - 08:08:00 PDT)
- 库米尔 (Sat Mar 20 2021 - 09:20:21 PDT)
[AMBER] Superimpose
- mohamed marzouk (Sat Mar 27 2021 - 03:57:47 PDT)
- Daniel Roe (Thu Mar 04 2021 - 11:06:11 PST)
- mohamed marzouk (Mon Mar 01 2021 - 10:07:43 PST)
[AMBER] The issue regarding to list index out of range
- Mariano Curti (Mon Mar 08 2021 - 04:21:37 PST)
- 辛志宏 (Mon Mar 08 2021 - 04:12:03 PST)
[AMBER] The issue regarding to list index out of range (???)
- 辛志宏 (Mon Mar 08 2021 - 16:07:57 PST)
[AMBER] Tleap Fatal error
- Kenneth Huang (Fri Mar 12 2021 - 22:16:12 PST)
- David A Case (Fri Mar 12 2021 - 04:54:30 PST)
- richa anand (Fri Mar 12 2021 - 03:09:37 PST)
[AMBER] Turning initial velocity off for continuous MD runs
- David A Case (Tue Mar 09 2021 - 13:12:03 PST)
- Aanshi Gandhi (Tue Mar 09 2021 - 09:35:24 PST)
[AMBER] Unit of Electric field frequency
- Shakir Ali Siddiqui (Sun Mar 28 2021 - 12:03:21 PDT)
- Shakir Ali Siddiqui (Thu Mar 18 2021 - 04:05:13 PDT)
[AMBER] Unknown PB option use_sav=0
- Ray Luo (Sun Mar 21 2021 - 17:04:37 PDT)
- Lennart Gundelach (Sat Mar 20 2021 - 01:07:50 PDT)
[AMBER] use orca in amber
- James Kress (Tue Mar 02 2021 - 14:41:20 PST)
- wangjianing_mail (Tue Mar 02 2021 - 02:31:31 PST)
- wangjianing_mail (Tue Mar 02 2021 - 01:37:05 PST)
[AMBER] Using average frame for nmode entropy calculation?
- Liao (Wed Mar 31 2021 - 20:07:49 PDT)
- Adrian Roitberg (Tue Mar 30 2021 - 09:20:37 PDT)
- Liao (Mon Mar 29 2021 - 11:05:42 PDT)
- David A Case (Sun Mar 28 2021 - 13:43:20 PDT)
- Liao (Sun Mar 28 2021 - 07:48:03 PDT)
- David A Case (Sun Mar 28 2021 - 05:37:30 PDT)
- Liao (Sat Mar 27 2021 - 12:10:42 PDT)
[AMBER] Using DFT-D3(BJ) during QM/MM calculations
- Zhiyi Wu (Tue Mar 02 2021 - 12:12:32 PST)
- Goetz, Andreas (Tue Mar 02 2021 - 12:05:27 PST)
- Zhiyi Wu (Tue Mar 02 2021 - 02:22:02 PST)
[AMBER] Visualizing NetCDF in VMD - ERROR
- Gustaf Olsson (Thu Mar 18 2021 - 02:02:29 PDT)
- Hai Nguyen (Wed Mar 17 2021 - 20:47:15 PDT)
- David A Case (Wed Mar 17 2021 - 18:09:57 PDT)
- Jatin Kashyap (Wed Mar 17 2021 - 15:50:53 PDT)
- aishen.free.fr (Wed Mar 17 2021 - 14:13:13 PDT)
- Jatin Kashyap (Wed Mar 17 2021 - 13:54:09 PDT)
- Daniel Roe (Wed Mar 17 2021 - 11:22:54 PDT)
- Hai Nguyen (Wed Mar 17 2021 - 09:47:40 PDT)
- Gustaf Olsson (Wed Mar 17 2021 - 00:51:29 PDT)
- Jatin Kashyap (Tue Mar 16 2021 - 18:20:46 PDT)
- ışılay öztürk (Tue Mar 16 2021 - 05:35:12 PDT)
- Gustaf Olsson (Tue Mar 16 2021 - 04:59:09 PDT)
- ışılay öztürk (Tue Mar 16 2021 - 03:00:09 PDT)
- Gustaf Olsson (Tue Mar 16 2021 - 02:50:11 PDT)
- ışılay öztürk (Tue Mar 16 2021 - 02:39:28 PDT)
- aishen.free.fr (Tue Mar 16 2021 - 01:49:59 PDT)
- Gustaf Olsson (Tue Mar 16 2021 - 01:00:38 PDT)
- Jatin Kashyap (Mon Mar 15 2021 - 21:23:07 PDT)
[AMBER] Why a target ion failed to move along the pathway in the simulated annealing version of Nudged Elastic Band (NEB) calculations?
- Adrian Roitberg (Fri Mar 12 2021 - 12:20:54 PST)
- Li Dailin (Thu Mar 11 2021 - 17:55:57 PST)
[AMBER] x=sequence
- aishen.free.fr (Mon Mar 15 2021 - 06:57:30 PDT)
- Christina Bergonzo (Mon Mar 15 2021 - 04:07:31 PDT)
- aishen.free.fr (Mon Mar 15 2021 - 00:30:05 PDT)
[AMBER] 答复: How to plot the Phi-Psi picture in Section 7 of “Tutorial 6.6 Nudged Elastic Band (NEB) simulations”?
- Li Dailin (Fri Mar 05 2021 - 18:38:33 PST)
- Li Dailin (Fri Mar 05 2021 - 18:37:16 PST)
[AMBER] 答复: Why a target ion failed to move along the pathway in the simulated annealing version of Nudged Elastic Band (NEB) calculations?
- Li Dailin (Fri Mar 12 2021 - 16:26:57 PST)

Amber Archive Mar 2021 by subject