Amber Archive Apr 2019: by messages with attachments

[AMBER] How to build the central fragment of a modified nucleotide in the AMBER force fields 21818674.zju.edu.cn (Sun Mar 31 2019 - 19:28:55 PDT)
1. picture1.png (27530 bytes)
[AMBER] KeyError: 4018 for iron containing enzyme (prolyl hydroxylase) Mahesh kumar Teli (Tue Apr 02 2019 - 22:06:32 PDT)
1. 5L9B.in (184 bytes)
2. AKG.mol2 (1636 bytes)
3. WAT.mol2 (470 bytes)
4. FE.mol2 (281 bytes)
5. 5l9b_fixed_H.pdb (282856 bytes)
[AMBER] tests with different # of threads Vaibhav Dixit (Wed Apr 03 2019 - 03:26:04 PDT)
1. 04-02_21-28-55.diff (115177 bytes)
2. at_summary (270 bytes)
3. 04-02_21-28-55.log (269134 bytes)
[AMBER] Problem calculating water density over distance Lucas Bandeira (Thu Apr 04 2019 - 13:35:38 PDT)
1. mass_Water_density.dat (7737 bytes)
[AMBER] location related redox-potential? Feng, Zimin (Fri Apr 05 2019 - 09:15:00 PDT)
1. image001.png (3300 bytes)
Re: [AMBER] location related redox-potential? Cruzeiro,Vinicius Wilian D (Fri Apr 05 2019 - 16:31:36 PDT)
1. image001.png (3300 bytes)
Re: [AMBER] location related redox-potential? Feng, Zimin (Sun Apr 07 2019 - 14:34:05 PDT)
1. image001.png (3300 bytes)
[AMBER] Patches for AmberTools18 viktor drobot (Wed Apr 10 2019 - 04:26:12 PDT)
1. amber.patch (1241 bytes)
Re: [AMBER] Problem calculating water mass density over distance Lucas Bandeira (Thu Apr 11 2019 - 09:08:47 PDT)
1. mass_Water_density.dat (7737 bytes)
[AMBER] Electrostatic interactions in LIE method Debarati DasGupta (Thu Apr 11 2019 - 10:57:19 PDT)
1. image.png (101761 bytes)
[AMBER] mdgx CreateBellyMask error Anthony Bogetti (Mon Apr 15 2019 - 07:50:02 PDT)
1. 6.3_eq2.rst (210927 bytes)
2. Conf1.top (478243 bytes)
3. 6.4_ipolq_spceb.in (1374 bytes)
Re: [AMBER] Mg2+_preparation_general_rule Antonio Amber Carlesso (Wed Apr 17 2019 - 09:53:47 PDT)
1. ions.PNG (136590 bytes)
[AMBER] AMBER - Heating MD Systems An Ta (Thu Apr 18 2019 - 05:48:37 PDT)
1. Heat1.in (199 bytes)
2. Heat1.out (108917 bytes)
Re: [AMBER] Guidance on WHAM Daniel Fernández Remacha (Thu Apr 18 2019 - 11:28:40 PDT)
1. image.png (32568 bytes)
2. image.png (240702 bytes)
Re: [AMBER] Guidance on WHAM Zachary Fallon (Thu Apr 18 2019 - 12:35:43 PDT)
1. image.png (32568 bytes)
2. image.png (240702 bytes)
3. plot60Hists.py (7357 bytes)
[AMBER] Issue with cpptraj.MPI Benard, Dany (Tue Apr 23 2019 - 05:44:23 PDT)
1. image001.png (1414 bytes)
[AMBER] charge in constant redox cein file vs. prmtop file Feng, Zimin (Tue Apr 23 2019 - 15:03:24 PDT)
1. image001.png (3300 bytes)
Re: [AMBER] charge in constant redox cein file vs. prmtop file Cruzeiro,Vinicius Wilian D (Tue Apr 23 2019 - 15:51:31 PDT)
1. image001.png (3300 bytes)
Re: [AMBER] charge in constant redox cein file vs. prmtop file Feng, Zimin (Wed Apr 24 2019 - 09:14:30 PDT)
1. image001.png (3300 bytes)
2. prm_cein.tgz (17586 bytes)
Re: [AMBER] charge in constant redox cein file vs. prmtop file Cruzeiro,Vinicius Wilian D (Wed Apr 24 2019 - 09:51:12 PDT)
1. image001.png (3300 bytes)
Re: [AMBER] charge in constant redox cein file vs. prmtop file Feng, Zimin (Wed Apr 24 2019 - 11:10:41 PDT)
1. image001.png (3300 bytes)
[AMBER] Novel Force Field Parameters for Aromatic Dihedrals Erdem Yeler (Sun Apr 28 2019 - 13:09:41 PDT)
1. image.png (56214 bytes)
[AMBER] WHAM umbrella PMF of ligand Z diffusion on lipid molecule zmatovic.kg.ac.rs (Mon Apr 29 2019 - 04:05:27 PDT)
1. h4obbz_ac.jpg (12182 bytes)
2. plot_free_energy.dat (6880 bytes)
3. plot_free_energy.agr (14295 bytes)
4. plot_free_energy.jpg (22489 bytes)
5. plot_free_energy_windows_free.jpg (20177 bytes)

Amber Archive Apr 2019 by messages with attachments