Amber Archive Jun 2024: by thread

[AMBER] parmed missing in ambertools installation Martin Juhás via AMBER (Sat Jun 01 2024 - 07:06:54 PDT)
- Re: [AMBER] parmed missing in ambertools installation David A Case via AMBER (Sat Jun 01 2024 - 08:18:32 PDT)
Re: [AMBER] Quantum mechanical calculation for charge Kriti Shukla via AMBER (Sun Jun 02 2024 - 23:02:15 PDT)
[AMBER] Compiling AMBER24 for AMDGPU - undeclared identifier 'cusparseErrorCheck' Robert Welch - STFC UKRI via AMBER (Mon Jun 03 2024 - 09:06:28 PDT)
Re: [AMBER] NetCDF variable compression requires compiling with HDF5 support Martin Juhás via AMBER (Mon Jun 03 2024 - 13:26:26 PDT)
[AMBER] Amber24 Installation error Asma Abro via AMBER (Mon Jun 03 2024 - 22:40:44 PDT)
[AMBER] tLeap addAtomType usage Hantz, Eric via AMBER (Tue Jun 04 2024 - 13:00:11 PDT)
- Re: [AMBER] tLeap addAtomType usage David A Case via AMBER (Tue Jun 04 2024 - 15:33:11 PDT)
- Re: [AMBER] tLeap addAtomType usage David A Case via AMBER (Wed Jun 05 2024 - 18:40:21 PDT)
[AMBER] Building heavy water using tlep Dulal Mondal via AMBER (Fri Jun 07 2024 - 06:27:28 PDT)
- Re: [AMBER] Building heavy water using tlep Carlos Simmerling via AMBER (Fri Jun 07 2024 - 06:52:07 PDT)
[AMBER] Restarting pH REMD Abdelrahman, Noureen via AMBER (Sat Jun 08 2024 - 18:02:19 PDT)
- Re: [AMBER] Restarting pH REMD He, Amy via AMBER (Sat Jun 08 2024 - 18:33:24 PDT)
[AMBER] Transform TIP3P to OPC Abdelrahman, Noureen via AMBER (Sat Jun 08 2024 - 18:19:02 PDT)
- Re: [AMBER] Transform TIP3P to OPC He, Amy via AMBER (Sat Jun 08 2024 - 19:24:11 PDT)
- Re: [AMBER] Transform TIP3P to OPC Carlos Simmerling via AMBER (Sat Jun 08 2024 - 19:44:17 PDT)
[AMBER] ntmin=5 not valid in Amber 24 Kshatresh Dutta Dubey via AMBER (Sat Jun 08 2024 - 21:54:18 PDT)
- Re: [AMBER] ntmin=5 not valid in Amber 24 Kshatresh Dutta Dubey via AMBER (Mon Jun 10 2024 - 12:21:21 PDT)
[AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sat Jun 08 2024 - 22:18:23 PDT)
- Re: [AMBER] Parameterization Issue He, Amy via AMBER (Sun Jun 09 2024 - 00:44:40 PDT)
  - Re: [AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sun Jun 09 2024 - 01:08:32 PDT)
    - Re: [AMBER] Parameterization Issue He, Amy via AMBER (Sun Jun 09 2024 - 01:20:03 PDT)
    - Re: [AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sun Jun 09 2024 - 02:31:01 PDT)
    - Re: [AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sun Jun 09 2024 - 06:28:49 PDT)
    - Re: [AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sun Jun 09 2024 - 06:56:36 PDT)
    - Re: [AMBER] Parameterization Issue Carlos Simmerling via AMBER (Sun Jun 09 2024 - 07:03:08 PDT)
- Re: [AMBER] Parameterization Issue He, Amy via AMBER (Sun Jun 09 2024 - 09:36:36 PDT)
  - Re: [AMBER] Parameterization Issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Sun Jun 09 2024 - 12:02:30 PDT)
    - Re: [AMBER] Parameterization Issue Carlos Simmerling via AMBER (Mon Jun 10 2024 - 03:14:30 PDT)
[AMBER] Amber23 Failed cases Vlad via AMBER (Sun Jun 09 2024 - 20:31:46 PDT)
[AMBER] error in reading namelist cntrl when trying to minimize RNA Collin Nisler via AMBER (Mon Jun 10 2024 - 09:52:01 PDT)
- Re: [AMBER] error in reading namelist cntrl when trying to minimize RNA Carlos Simmerling via AMBER (Mon Jun 10 2024 - 10:04:50 PDT)
- Re: [AMBER] error in reading namelist cntrl when trying to minimize RNA David A Case via AMBER (Tue Jun 11 2024 - 09:11:09 PDT)
[AMBER] finddgref.py using pH-REMD Dulal Mondal via AMBER (Mon Jun 10 2024 - 11:24:32 PDT)
- Re: [AMBER] finddgref.py using pH-REMD Vinicius Cruzeiro via AMBER (Mon Jun 10 2024 - 11:36:24 PDT)
- Re: [AMBER] finddgref.py using pH-REMD Dulal Mondal via AMBER (Mon Jun 10 2024 - 22:11:53 PDT)
  - Re: [AMBER] finddgref.py using pH-REMD Vinicius Cruzeiro via AMBER (Mon Jun 10 2024 - 22:14:05 PDT)
    - Re: [AMBER] finddgref.py using pH-REMD Dulal Mondal via AMBER (Mon Jun 10 2024 - 22:24:51 PDT)
    - Re: [AMBER] finddgref.py using pH-REMD Carlos Simmerling via AMBER (Tue Jun 11 2024 - 07:23:49 PDT)
- Re: [AMBER] finddgref.py using pH-REMD Dulal Mondal via AMBER (Wed Jun 12 2024 - 03:35:32 PDT)
  - Re: [AMBER] finddgref.py using pH-REMD He, Amy via AMBER (Wed Jun 12 2024 - 10:33:16 PDT)
[AMBER] PLEASE UNSUBSCRIBE ME! Santiago Movilla via AMBER (Tue Jun 11 2024 - 00:26:31 PDT)
[AMBER] Using fluorine and iodine in Antechamber Pietro Aronica via AMBER (Tue Jun 11 2024 - 01:24:47 PDT)
Re: [AMBER] QM/MM calculations with different Basis sets Timothy Giese via AMBER (Wed Jun 12 2024 - 08:51:07 PDT)
[AMBER] Docking proteins to DNA James Kress via AMBER (Wed Jun 12 2024 - 13:26:33 PDT)
- Re: [AMBER] Docking proteins to DNA David A Case via AMBER (Thu Jun 13 2024 - 07:15:29 PDT)
  - Re: [AMBER] Docking proteins to DNA James Kress via AMBER (Thu Jun 13 2024 - 14:28:31 PDT)
    - Re: [AMBER] Docking proteins to DNA Andrea H. Kasun via AMBER (Fri Jun 14 2024 - 01:37:43 PDT)
- Re: [AMBER] Docking proteins to DNA Cianna Calia via AMBER (Thu Jun 13 2024 - 08:29:19 PDT)
[AMBER] Inquiry about RTX 1650 GPU Support for Amber Simulations Muhammad Tariq via AMBER (Fri Jun 14 2024 - 04:07:29 PDT)
Re: [AMBER] Preparing .pdb file for EGFR Carlos Simmerling via AMBER (Fri Jun 14 2024 - 07:57:57 PDT)
[AMBER] Using ntp=1 for membrane embedded Protein-Ligand System with ifsc=1 Option 변진영 / 학생 / 약학과 via AMBER (Mon Jun 17 2024 - 03:10:45 PDT)
- Re: [AMBER] Using ntp=1 for membrane embedded Protein-Ligand System with ifsc=1 Option Dickson, Callum via AMBER (Mon Jun 17 2024 - 08:56:34 PDT)
[AMBER] Extended Deadline: AMBER Free Energy Workshop in San Diego, CA, August 12-16, 2024 Darrin York via AMBER (Tue Jun 18 2024 - 08:36:36 PDT)
[AMBER] Query regarding interacting residues Sayan Poddar via AMBER (Wed Jun 19 2024 - 10:45:00 PDT)
[AMBER] Lipid Bilayer Water molecule issue Kavinda Kashi Juliyan Gunasinghe via AMBER (Wed Jun 19 2024 - 11:51:22 PDT)
Re: [AMBER] [Sender Not Verified] Query regarding interacting residues Sayan Poddar via AMBER (Thu Jun 20 2024 - 02:45:00 PDT)
[AMBER] RMSD by residue for enzyme variant with domain insertion Colin Pierce via AMBER (Thu Jun 20 2024 - 07:38:19 PDT)
Re: [AMBER] Modified amino acids in MCPB.py Ingso Limbu via AMBER (Fri Jun 21 2024 - 05:33:58 PDT)
Re: [AMBER] Ionic and hydrophobic interaction calculation Carlos Simmerling via AMBER (Sat Jun 22 2024 - 15:02:55 PDT)
[AMBER] Amber 24: gamd-restart.dat + frozen jobs Morad Mustafa via AMBER (Sat Jun 22 2024 - 20:08:30 PDT)
[AMBER] Empty first column and commas in the input Javier Carmona Garcia via AMBER (Sun Jun 23 2024 - 08:25:09 PDT)
- Re: [AMBER] Empty first column and commas in the input David A Case via AMBER (Sun Jun 23 2024 - 10:38:53 PDT)
[AMBER] Antechamber error with "$." : Mac issue Ingso Limbu via AMBER (Sun Jun 23 2024 - 19:40:28 PDT)
[AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1 MIRA JHAWAR via AMBER (Mon Jun 24 2024 - 06:59:39 PDT)
- Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1 MIRA JHAWAR via AMBER (Mon Jun 24 2024 - 07:19:24 PDT)
- Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1 MIRA JHAWAR via AMBER (Mon Jun 24 2024 - 08:06:52 PDT)
- Re: [AMBER] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1 Carlos Simmerling via AMBER (Mon Jun 24 2024 - 08:21:03 PDT)
Re: [AMBER] continuous constant pH using iphmd=3 Dulal Mondal via AMBER (Mon Jun 24 2024 - 21:31:27 PDT)
[AMBER] glycam or gaff for sugar parametrization Enrico Martinez via AMBER (Wed Jun 26 2024 - 01:36:24 PDT)
[AMBER] Amber Installation Help Anna Stein via AMBER (Wed Jun 26 2024 - 11:24:54 PDT)
- Re: [AMBER] Amber Installation Help Daniel Roe via AMBER (Thu Jun 27 2024 - 08:13:19 PDT)

Amber Archive Jun 2024 by thread