Amber Archive Apr 2022: by subject

[AMBER] A5000 vs 2080 Ti
- Fabian Glaser (Tue Apr 05 2022 - 22:50:23 PDT)
- Jason Hogrefe (Tue Apr 05 2022 - 11:57:40 PDT)
- Stephan Schott (Tue Apr 05 2022 - 07:42:42 PDT)
- Fabian Glaser (Tue Apr 05 2022 - 06:25:34 PDT)
[AMBER] Adapting AMBER parameters to Gaussian16 input
- Kovács Richárd Dezső (Sun Apr 10 2022 - 20:13:49 PDT)
- Matthew Guberman-Pfeffer (Thu Apr 07 2022 - 10:34:52 PDT)
- Erdem Yeler (Thu Apr 07 2022 - 10:29:47 PDT)
- David A Case (Thu Apr 07 2022 - 09:58:36 PDT)
- Kovács Richárd Dezső (Thu Apr 07 2022 - 07:36:14 PDT)
[AMBER] AMBER 18 and A100?
- Neale, Christopher Andrew (Tue Apr 05 2022 - 11:38:36 PDT)
[AMBER] Amber 20 / AmberTools 21 on Centos 9 / Cmake Error
- David A Case (Mon Apr 11 2022 - 10:51:37 PDT)
- Giorgos Lambrinidis (Mon Apr 11 2022 - 08:55:46 PDT)
[AMBER] Amber force field for polymers
- rsaha.icredd.hokudai.ac.jp (Thu Apr 14 2022 - 18:23:02 PDT)
- rsaha.icredd.hokudai.ac.jp (Sun Apr 10 2022 - 20:00:29 PDT)
[AMBER] AMBER/TeraChem interface
- Vinicius Wilian Cruzeiro (Fri Apr 15 2022 - 08:53:05 PDT)
[AMBER] Amber20 installation on Ubuntu 21.10
- Hamed S. Hayatshahi (Fri Apr 08 2022 - 12:52:26 PDT)
- David A Case (Wed Apr 06 2022 - 18:55:24 PDT)
- Hamed S. Hayatshahi (Wed Apr 06 2022 - 10:09:55 PDT)
[AMBER] Announcing new Fast AF MD in Amber
- Matias Machado (Fri Apr 01 2022 - 09:37:37 PDT)
- Scott Brozell (Fri Apr 01 2022 - 09:27:47 PDT)
- ABEL Stephane (Fri Apr 01 2022 - 09:06:40 PDT)
- Matias Machado (Fri Apr 01 2022 - 08:53:58 PDT)
- Jason Swails (Fri Apr 01 2022 - 03:59:12 PDT)
[AMBER] Barostat not working (?)
- Artur Hermano (Sun Apr 10 2022 - 13:11:35 PDT)
- Artur Hermano (Sun Apr 10 2022 - 08:26:04 PDT)
- Carlos Simmerling (Fri Apr 08 2022 - 14:27:59 PDT)
- Artur Hermano (Fri Apr 08 2022 - 13:46:41 PDT)
[AMBER] Centering structure in box
- Daniel Roe (Wed Apr 06 2022 - 07:12:41 PDT)
- Boris Gomaz (Wed Apr 06 2022 - 06:56:44 PDT)
[AMBER] Compiling Amber18 on Scientific Linux 7.7 (CentOS 7) with gcc-7.5.0 and cuda-10.0 / cuda-11.4
- Gerald Keller (Tue Apr 26 2022 - 00:18:20 PDT)
[AMBER] cpptraj unable to strip/save topology and trajectory
- Vaibhav Dixit (Fri Apr 08 2022 - 00:22:38 PDT)
- Daniel Roe (Thu Apr 07 2022 - 05:23:23 PDT)
- Vaibhav Dixit (Wed Apr 06 2022 - 20:46:30 PDT)
[AMBER] CPPTRAJ, how to write first solvent shell trajectory
- Matthew Guberman-Pfeffer (Sat Apr 09 2022 - 02:59:05 PDT)
[AMBER] CUDART lib not found during install
- Charlotta Lebedenko (Wed Apr 06 2022 - 12:48:26 PDT)
- Daniel Roe (Wed Apr 06 2022 - 07:22:10 PDT)
- Charlotta Lebedenko (Mon Apr 04 2022 - 12:24:43 PDT)
[AMBER] Error during production run - AMBER20
- David A Case (Thu Apr 07 2022 - 03:53:56 PDT)
- Sathyaseelan C (Wed Apr 06 2022 - 20:42:57 PDT)
[AMBER] FEW FILES DISTRIBUTION
- Aki (Tue Apr 05 2022 - 08:45:22 PDT)
- Aki (Mon Apr 04 2022 - 09:48:16 PDT)
[AMBER] Fitting RESP charges to carbocations, Antechamber warns "bond-type" wrong.
- Erdem Yeler (Thu Apr 14 2022 - 15:27:55 PDT)
- Kovács Richárd Dezső (Wed Apr 13 2022 - 08:23:01 PDT)
[AMBER] How to get and install latest CPPTRAJ
- aishen (Fri Apr 29 2022 - 23:42:02 PDT)
[AMBER] Imaging issue in DNA with cations - cpptraj
- Daniel Roe (Fri Apr 08 2022 - 07:10:23 PDT)
- Daniel Roe (Wed Apr 06 2022 - 06:47:51 PDT)
- Dr. Anselm Horn (Wed Apr 06 2022 - 06:35:08 PDT)
- Sathyaseelan C (Wed Apr 06 2022 - 01:06:40 PDT)
[AMBER] MDGX Error Problem with Recognizing Torsion Type
- David Cerutti (Tue Apr 05 2022 - 17:08:22 PDT)
- David Cerutti (Tue Apr 05 2022 - 16:15:42 PDT)
- Erdem Yeler (Fri Apr 01 2022 - 21:19:21 PDT)
- Eken, Yigitcan (Fri Apr 01 2022 - 12:13:16 PDT)
[AMBER] mmpbsa divalent ion bug
- Jason Swails (Sat Apr 02 2022 - 05:26:16 PDT)
[AMBER] MMPBSA module error
- Ray Luo (Tue Apr 19 2022 - 16:55:43 PDT)
- Ryan Pavlovicz (Tue Apr 19 2022 - 10:15:28 PDT)
- Ray Luo (Sat Apr 16 2022 - 07:58:45 PDT)
[AMBER] MMPBSA.py PB calculation not working
- Ray Luo (Fri Apr 08 2022 - 20:18:54 PDT)
- Ray Luo (Wed Apr 06 2022 - 10:13:25 PDT)
- Richard Kullmann (Wed Apr 06 2022 - 02:44:57 PDT)
- Ray Luo (Tue Apr 05 2022 - 11:42:37 PDT)
- Richard Kullmann (Tue Apr 05 2022 - 08:38:16 PDT)
- Ray Luo (Mon Apr 04 2022 - 08:33:16 PDT)
- Richard Kullmann (Mon Apr 04 2022 - 03:01:24 PDT)
[AMBER] MMPBSA.py.MPI and pytraj bugs
- Hai Nguyen (Sat Apr 02 2022 - 19:26:49 PDT)
- David A Case (Sat Apr 02 2022 - 06:47:56 PDT)
[AMBER] Output forces or gradients in sqm
- David A Case (Fri Apr 08 2022 - 06:35:02 PDT)
- Jinzhe Zeng (Thu Apr 07 2022 - 14:16:33 PDT)
[AMBER] P-O-P angle of pyrophosphoric acid becomes 180 degree after being optimized by sander with DFTB
- Suitian Lai (Thu Apr 21 2022 - 20:13:08 PDT)
[AMBER] Pd (palladium not "pd" for p) lost bonds after minimization and seem as "P" atom
- Erdem Yeler (Fri Apr 01 2022 - 06:28:30 PDT)
- David A Case (Fri Apr 01 2022 - 05:18:09 PDT)
- Erdem Yeler (Fri Apr 01 2022 - 02:18:16 PDT)
- Erdem Yeler (Fri Apr 01 2022 - 02:17:04 PDT)
[AMBER] Problem in forcefield generation for polymer with two bond connection between the monomers
- rsaha.icredd.hokudai.ac.jp (Thu Apr 21 2022 - 23:58:11 PDT)
[AMBER] problem with using amber
- Feng Su (Wed Apr 06 2022 - 17:52:16 PDT)
[AMBER] pysander and external QM
- Kristoffer Lundgren (Fri Apr 08 2022 - 07:25:05 PDT)
[AMBER] PySander availability in PyTraj
- Hai Nguyen (Tue Apr 05 2022 - 12:50:57 PDT)
- David A Case (Tue Apr 05 2022 - 11:42:48 PDT)
- David A Case (Tue Apr 05 2022 - 06:31:15 PDT)
- Hai Nguyen (Sat Apr 02 2022 - 19:39:07 PDT)
- Hai Nguyen (Sat Apr 02 2022 - 19:24:50 PDT)
- David Poole (Sat Apr 02 2022 - 17:52:10 PDT)
- Jason Swails (Fri Apr 01 2022 - 15:12:00 PDT)
[AMBER] QM restrains
- David A Case (Fri Apr 29 2022 - 18:53:42 PDT)
[AMBER] QM+cutoff larger than box error -Qm/Mm simulation
- keerthi vaasan (Sat Apr 16 2022 - 05:41:32 PDT)
[AMBER] Query regarding format issue of prepc and frcmod
- David A Case (Wed Apr 06 2022 - 18:44:57 PDT)
- Saikat Pal (Wed Apr 06 2022 - 08:43:46 PDT)
- Dr. Anselm Horn (Wed Apr 06 2022 - 06:21:21 PDT)
- Saikat Pal (Tue Apr 05 2022 - 10:07:03 PDT)
[AMBER] Reg: Modified LYS - Trimethylated
- Lara rajam (Mon Apr 11 2022 - 12:23:52 PDT)
[AMBER] Regarding metal cofactor replacement
- Sruthi Sudhakar (Sat Apr 16 2022 - 05:11:28 PDT)
- David A Case (Sat Apr 16 2022 - 04:53:03 PDT)
- Sruthi Sudhakar (Sat Apr 16 2022 - 04:42:51 PDT)
[AMBER] Release of Amber22 and AmberTools22
- David A Case (Thu Apr 28 2022 - 04:16:50 PDT)
[AMBER] REMD
- Carlos Simmerling (Wed Apr 13 2022 - 06:54:30 PDT)
- Juliette Newell (Wed Apr 13 2022 - 02:01:14 PDT)
[AMBER] Script starts but then stops w/o error message
- Erik Zuiderweg (Mon Apr 11 2022 - 15:55:21 PDT)
- David A Case (Mon Apr 11 2022 - 10:28:02 PDT)
- Carlos Simmerling (Mon Apr 11 2022 - 05:20:08 PDT)
- erik zuiderweg (Sun Apr 10 2022 - 13:35:21 PDT)
[AMBER] Segmentation fault (core dumped) amber Tleap
- İmren Bayıl (Sat Apr 23 2022 - 22:02:15 PDT)
[AMBER] Ubuntu 20.4 make install error? "Error: bad value (‘tigerlake’) for ‘-mtune=’ switch"
- Matthew Noto (Sat Apr 09 2022 - 14:33:19 PDT)
- Daniel Roe (Sat Apr 09 2022 - 14:07:34 PDT)
- Matthew Noto (Sat Apr 09 2022 - 13:04:10 PDT)
[AMBER] Using amber force field in NAMD
- Hrishikesh Dhondge (Wed Apr 06 2022 - 05:59:47 PDT)
- David A Case (Wed Apr 06 2022 - 05:52:42 PDT)
- Vlad Cojocaru (Wed Apr 06 2022 - 05:06:49 PDT)
- Hrishikesh Dhondge (Wed Apr 06 2022 - 03:03:43 PDT)
[AMBER] Water bridge formed between protein and ligand
- Daniel Roe (Wed Apr 06 2022 - 06:43:34 PDT)
- Shakuntala Dhurua (Wed Apr 06 2022 - 03:11:20 PDT)
- Shakuntala Dhurua (Mon Apr 04 2022 - 10:23:40 PDT)
- Daniel Roe (Mon Apr 04 2022 - 07:25:54 PDT)
- Shakuntala Dhurua (Mon Apr 04 2022 - 06:38:53 PDT)
[AMBER] What atom is atom type C1, C2 and C3
- Maximilian Ebert (Fri Apr 08 2022 - 17:01:12 PDT)
- Jason Swails (Fri Apr 08 2022 - 06:35:49 PDT)
- Maximilian Ebert (Thu Apr 07 2022 - 13:29:36 PDT)
[AMBER] WSL2 failing at netcdf configure step
- David A Case (Tue Apr 05 2022 - 06:15:46 PDT)
CPPTRAJ, how to write first solvent shell trajectory
- Matthew Guberman-Pfeffer (Sat Apr 09 2022 - 18:26:17 PDT)

Amber Archive Apr 2022 by subject