Amber Archive Aug 2021 by messages with attachments

179 messages: Starting Sun Aug 01 2021 - 00:00:02 PDT, Ending Tue Aug 31 2021 - 15:30:02 PDT
This period: Most recent messages
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[AMBER] Question on Paramfit QM File Swisher, Justin S (Tue Aug 03 2021 - 09:48:55 PDT)
1. pvclparamfit (411 bytes)
[AMBER] tleap urea "[atom] does not have a type" Daniel Konstantinovsky (Mon Aug 09 2021 - 13:01:14 PDT)
1. build_LK7B_urea.in (246 bytes)
2. URE.off (1963 bytes)
3. leap.log (43178 bytes)
4. interface_amber.pdb (385375 bytes)
[AMBER] Yet again, MCPB.py for a ferrocene terminated monomer. Gustaf Olsson (Tue Aug 10 2021 - 06:58:27 PDT)
1. ferrocene.zip (8503 bytes)
Re: [AMBER] Yet again, MCPB.py for a ferrocene terminated monomer. Gustaf Olsson (Wed Aug 11 2021 - 03:02:01 PDT)
1. 1res-uan.pdb (5427 bytes)
2. FAJYAR01.pdb (5492 bytes)
[AMBER] system preparation error Renato Araujo (Wed Aug 11 2021 - 20:49:11 PDT)
1. 08-12_00-48-42.png (499737 bytes)
Re: [AMBER] Rodrigues' rotation about a specified vector Vaibhav Dixit (Wed Aug 11 2021 - 22:35:05 PDT)
1. test3.pdb (890 bytes)
2. script.c (354 bytes)
[AMBER] Maximum coordination exceeded Gustaf Olsson (Fri Aug 13 2021 - 02:17:16 PDT)
1. FE1.mol2 (275 bytes)
2. LG1.mol2 (2451 bytes)
3. LRG.frcmod (493 bytes)
4. SL1.mol2 (1177 bytes)
5. SML.frcmod (167 bytes)
6. TEST_mcpbpy.frcmod (36086 bytes)
7. TEST_mcpbpy.pdb (2353 bytes)
8. TEST_tleap.in (1322 bytes)
Re: [AMBER] run_cmake with -DMPI=TRUE fails to produce MPI version of Amber20 James Kress (Sun Aug 22 2021 - 18:15:31 PDT)
1. cmake.log (95 bytes)
2. run_cmake (1721 bytes)
3. MPI_cmake_console_output.txt (10985 bytes)
4. MPI_cmake.log (95 bytes)
5. MPI_run_cmake (1720 bytes)
6. amber.sh (1877 bytes)
[AMBER] Fwd: leap error for modified amino acid Ipsita Basu (Tue Aug 24 2021 - 04:14:12 PDT)
1. cyl.prepin (4165 bytes)
2. frcmod.cyl (5566 bytes)
3. leap.log (12168 bytes)
4. leap.in (218 bytes)