Amber Archive Jun 2024 by thread
72 messages
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Starting
Sat Jun 01 2024 - 07:30:02 PDT,
Ending
Thu Jun 27 2024 - 08:30:02 PDT
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[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)
Last message date
:
Thu Jun 27 2024 - 08:30:02 PDT
Archived on
: Fri Sep 06 2024 - 05:56:18 PDT
72 messages
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