Amber Archive Oct 2012: by messages with attachments

[AMBER] Problem related to the parallel installation og Amber11 Sindrila Dutta banik (Sun Sep 30 2012 - 09:36:23 PDT)
1. fftw2_config.log (4757 bytes)
[AMBER] different Partial charges for CYM in amino94.xml (MCPB) and all_amino94.lib (leap) Sangeetha B (Mon Oct 01 2012 - 00:30:48 PDT)
1. chg2.prep (5923 bytes)
Re: [AMBER] TI Softcore potentials and SHAKE Kepa K. Burusco (Mon Oct 01 2012 - 03:17:52 PDT)
1. glaWAT_stp1V0_l01.out.txt (7471 bytes)
2. glbWAT_stp1V1_l01.out.txt (7471 bytes)
[AMBER] error while using chamber (AmberTools1.5) to convert charmm psf and pdb to amber crd and top duanbg (Tue Oct 02 2012 - 20:05:09 PDT)
1. error_chamber.tar (604160 bytes)
[AMBER] unable to find mopac charges Anogna (Wed Oct 03 2012 - 03:03:53 PDT)
1. comp.pdb (367801 bytes)
2. mopac.out (4200 bytes)
[AMBER] vlimit exceeded on step.. error Jitesh Doshi (Wed Oct 03 2012 - 06:19:52 PDT)
1. equi.out (20943 bytes)
Re: [AMBER] the origin of ELEC DV/DL in the case of softcore TIcalculation of the solute with no charge by crgmask hironori.kokubo.takeda.com (Thu Oct 04 2012 - 20:27:07 PDT)
1. group_equil_l0.50 (344 bytes)
2. group_min_l0.50 (206 bytes)
3. group_prod_l0.50 (342 bytes)
4. ala2wat.crd (56328 bytes)
5. wat.crd (55160 bytes)
6. ala2wat.tpf (250881 bytes)
7. wat.tpf (235523 bytes)
8. equil_v1_l0.50.in (381 bytes)
9. equil_v0_l0.50.in (319 bytes)
10. prod_v1_l0.50.in (477 bytes)
11. prod_v0_l0.50.in (415 bytes)
Re: [AMBER] unable to find mopac charges Anogna (Thu Oct 04 2012 - 23:55:20 PDT)
1. lgn.pdb (3090 bytes)
Re: [AMBER] unable to find mopac charges Jason Swails (Fri Oct 05 2012 - 04:59:54 PDT)
1. lgn_fixed.pdb (3126 bytes)
[AMBER] diff. between avg/rep structures & connectivity problem in PDB files vaibhav dixit (Sun Oct 07 2012 - 02:24:02 PDT)
1. testclusteravgc1.pdb (366217 bytes)
[AMBER] Errors in Amber12 installation Sajeewa Pemasinghe (Mon Oct 08 2012 - 11:28:04 PDT)
1. make_serial.log (73165 bytes)
Re: [AMBER] Problem related to the Amber11 installation in user account Sindrila Dutta banik (Tue Oct 09 2012 - 01:25:52 PDT)
1. config.h (3832 bytes)
[AMBER] difference in amino94.xml (MCPB) and all_amino94.lib (leap) for CYM Sangeetha B (Tue Oct 09 2012 - 03:59:19 PDT)
1. chg2.prep (5923 bytes)
Re: [AMBER] how to predict time for MMPBSA decomp analysis vaibhav dixit (Tue Oct 09 2012 - 23:25:06 PDT)
1. _MMPBSA_complex_gb.mdout.0 (156511 bytes)
Re: [AMBER] unable to find mopac charges Anogna (Wed Oct 10 2012 - 03:39:36 PDT)
1. lgn.pdb (2966 bytes)
Re: [AMBER] unable to find mopac charges Anogna (Wed Oct 10 2012 - 23:07:45 PDT)
1. mopac.out (16375 bytes)
Re: [AMBER] vlimit exceeded on step.. error Anna Bauß (Thu Oct 11 2012 - 01:43:38 PDT)
1. anna_bauss.vcf (348 bytes)
[AMBER] error while using chamber (AmberTools1.5) to convert charmm psf and pdb to amber crd and top baogen duan (Thu Oct 11 2012 - 19:16:03 PDT)
1. error_chamber.tar (604160 bytes)
[AMBER] details of energy values for individual frames in MMPBSA.py calculations... Shashidhar Rao (Mon Oct 15 2012 - 12:12:41 PDT)
1. mmpbsa_input1 (170 bytes)
[AMBER] AMBER davide.savy.unina.it (Tue Oct 16 2012 - 06:28:27 PDT)
1. Path.emf (43308 bytes)
[AMBER] Vina Docking model is not accepted in Antechamber Chris Chris (Tue Oct 16 2012 - 11:47:09 PDT)
1. ctz_101512_100mod1.pdb (6908 bytes)
[AMBER] Atom-type for aromatic carbon attached by amide nitrogen Yun Shi (Tue Oct 16 2012 - 12:39:15 PDT)
1. 111.JPG (28402 bytes)
Re: [AMBER] Vina Docking model is not accepted in Antechamber Chris Chris (Tue Oct 16 2012 - 14:55:02 PDT)
1. prodrg_model1.pdb (6360 bytes)
Re: [AMBER] Vina Docking model is not accepted in Antechamber Aldo Segura (Tue Oct 16 2012 - 15:52:02 PDT)
1. ctz_101512_100mod1_mod.pdb (4509 bytes)
[AMBER] compilation error on Amber 10 Abderezak-EXT.Mekfouldji.sanofi.com (Wed Oct 17 2012 - 03:41:44 PDT)
1. amber_compil_error.txt (16537 bytes)
Re: [AMBER] glyco Lachele Foley (Lists) (Wed Oct 17 2012 - 18:27:22 PDT)
1. blftst_10_17_2012_212_MIN_formatted.pdb (245565 bytes)
2. glycoprotein_ring_strain_dat.jpg (167113 bytes)
[AMBER] files for RED Urszula Uciechowska (Mon Oct 22 2012 - 01:52:17 PDT)
1. Mol_sarin.p2n (4530 bytes)
2. Mol_cyklosarin.p2n (5164 bytes)
[AMBER] compilation aborted for ncsu-umbrella.F90 (code 1) hari krishna (Tue Oct 23 2012 - 04:48:44 PDT)
1. config.h (4844 bytes)
2. erro (6440 bytes)
Re: [AMBER] files for RED Urszula Uciechowska (Wed Oct 24 2012 - 03:23:44 PDT)
1. out.p2n (4565 bytes)
2. Mol_cyklosarin.p2n (4987 bytes)
Re: [AMBER] files for RED Urszula Uciechowska (Thu Oct 25 2012 - 04:10:02 PDT)
1. o1-sm_sarin.mol2 (3285 bytes)
2. Mol_cyklosarin.p2n (4987 bytes)
3. cyklosarin.log (5184 bytes)
Re: [AMBER] files for RED FyD (Thu Oct 25 2012 - 05:34:49 PDT)
1. Urszula.jpg (123341 bytes)
Re: [AMBER] Trajectory Clustering George Tzotzos (Fri Oct 26 2012 - 05:47:16 PDT)
1. out.txt (18623 bytes)
Re: [AMBER] files for RED Urszula Uciechowska (Sat Oct 27 2012 - 07:30:06 PDT)
1. MOL.mol2 (3721 bytes)
2. MOL_p1.mol2 (3721 bytes)
[AMBER] Joining two files Marco Malvaldi (Mon Oct 29 2012 - 03:47:35 PDT)
1. hmf_gra.tgz (38350 bytes)
Re: [AMBER] Fwd: Re: files for RED Urszula Uciechowska (Tue Oct 30 2012 - 01:54:51 PDT)
1. MOL_param1.mol2 (3721 bytes)
Re: [AMBER] Fwd: Re: files for RED Urszula Uciechowska (Wed Oct 31 2012 - 00:55:35 PDT)
1. parm.mol2 (3181 bytes)

Amber Archive Oct 2012 by messages with attachments