Amber Archive Mar 2021: by messages with attachments

Re: [AMBER] How to plot the Phi-Psi picture in Section 7 of “Tutorial 6.6 Nudged Elastic Band (NEB) simulations”? Christina Bergonzo (Wed Mar 03 2021 - 06:17:30 PST)
1. ala2-PE.dat (291117 bytes)
[AMBER] Is it possible to obtain vacuum charges (and only vacuum charges) with mdgx? Luis Simon (Mon Mar 08 2021 - 01:48:10 PST)
1. smime.p7s (4459 bytes)
[AMBER] Generating library from cif file. sriram raghavan (Mon Mar 08 2021 - 07:24:10 PST)
1. TM3.mol2 (14702 bytes)
2. TM3_ccp4.cif (44771 bytes)
3. TM3_phenix.cif (22231 bytes)
[AMBER] Single Point QM/MM energy using Amber-Q-Chem interface Bowleg, Jerrano (Mon Mar 08 2021 - 07:55:54 PST)
1. single_point_b3lyp.out (16166 bytes)
2. qc_job.log (6612 bytes)
Re: [AMBER] Single Point QM/MM energy using Amber-Q-Chem interface Bowleg, Jerrano (Mon Mar 08 2021 - 09:56:48 PST)
1. single_point_b3lyp.out (16811 bytes)
2. single_point_b3lyp_new_.out (20654 bytes)
[AMBER] Turning initial velocity off for continuous MD runs Aanshi Gandhi (Tue Mar 09 2021 - 09:35:24 PST)
1. runmd_script.sh (1748 bytes)
2. prod1.in (265 bytes)
3. rmsd3.agr (55184 bytes)
Re: [AMBER] LJ parameters Luis Simon (Wed Mar 10 2021 - 09:14:57 PST)
1. smime.p7s (4459 bytes)
[AMBER] Problem with CG minimization in implicit solvent Alejandro Gil Ley (Wed Mar 10 2021 - 11:17:05 PST)
1. image001.png (14093 bytes)
2. image002.png (3120 bytes)
3. image003.png (3073 bytes)
4. image004.png (296590 bytes)
5. image005.png (150090 bytes)
6. minimization.tar.gz (181999 bytes)
[AMBER] Ligand moving out of active site after 250ns Sruthi Sudhakar (Fri Mar 12 2021 - 22:08:23 PST)
1. pmi__1_.in (142 bytes)
2. fmi__3_.in (88 bytes)
3. heat__3_.in (328 bytes)
4. prod__3_.in (252 bytes)
5. equil__2_.in (279 bytes)
[AMBER] Running MMPBSA on protein membrane system built using CHARMMGUI Chuck is Busy (Sat Mar 13 2021 - 09:51:09 PST)
1. mmpbsa_c.out (3733 bytes)
Re: [AMBER] Running MMPBSA on protein membrane system built using CHARMMGUI Chuck is Busy (Sat Mar 13 2021 - 15:48:32 PST)
1. mmpbsa_c.out (5081 bytes)
Re: [AMBER] Running MMPBSA on protein membrane system built using CHARMMGUI Chuck is Busy (Sat Mar 13 2021 - 19:11:04 PST)
1. mdinfo (512 bytes)
[AMBER] Energy minimization problem richa anand (Sun Mar 14 2021 - 00:15:39 PST)
1. image.png (92051 bytes)
Re: [AMBER] AmberTools20 fails to compile with gcc10 (with workaround) Charo del Genio (Sun Mar 14 2021 - 07:41:06 PDT)
1. RXSGLD.patch (8450 bytes)
[AMBER] MCPB.py ZINC Mediated interactions parameterization Rana Rehan Khalid (Mon Mar 15 2021 - 14:56:17 PDT)
1. 1.png (75209 bytes)
2. system.png (367274 bytes)
3. small.pdb.png (127961 bytes)
[AMBER] AMBER 18 Installation error Rituparna Roy (Fri Mar 19 2021 - 01:35:13 PDT)
1. netcdf_config.log (14007 bytes)
[AMBER] Benchmarks for new RTX3060 Игорь Злотников (Tue Mar 23 2021 - 10:43:23 PDT)
1. ambermd_benchmark_RTX3060 (3086 bytes)
Re: [AMBER] Benchmarks for new RTX3060 Игорь Злотников (Tue Mar 23 2021 - 10:52:15 PDT)
1. CudaConfig.cmake (4729 bytes)
2. ambermd_benchmark_RTX3060 (3086 bytes)
[AMBER] CHARMM Output - Empty Restraint File Aanshi Gandhi (Mon Mar 29 2021 - 08:46:46 PDT)
1. step6.2_equilibration.mdin (1844 bytes)
2. step6.2_equilibration.mdout (106908 bytes)
3. step6.2_equilibration.rest (0 bytes)
4. submit3.sh (1576 bytes)
5. README (2336 bytes)
Re: [AMBER] CHARMM Output - Empty Restraint File Aanshi Gandhi (Mon Mar 29 2021 - 10:29:52 PDT)
1. dihe.restraint (65076 bytes)

Amber Archive Mar 2021 by messages with attachments