[gmx-users] How to change moment of inertia of a molecule

and Regards, Rini Gupta UBC, Vancouver -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list

[gmx-users] Viscosity units: Please Reply

wrong here. 2) Is this a right way of calculating viscosity using NEMD or I should do it by using 2CosZ*Vel-X option. Please tell me how can I get viscosity from this term. Any suggestions/comments are most welcome. Thanks and Regards, Dr. Rini Gupta UBC, Vancouver -- gmx-users mailing list

[gmx-users] Viscosity units

am doing wrong here. 2) Is this a right way of calculating viscosity using NEMD or I should do it by using 2CosZ*Vel-X option. Please tell me how can I get viscosity from this term. Any suggestions/comments are most welcome. Thanks and Regards, Dr. Rini Gupta UBC, Vancouver -- gmx-users mailing

[gmx-users] Viscosity calculations

what I am doing wrong here. 2) Is this a right way of calculating viscosity using NEMD or I should do it by using 2CosZ*Vel-X option. Please tell me how can I get viscosity from this term. Thanks and Regards, Dr. Rini Gupta UBC, Vancouver -- gmx-users mailing listgmx-users@gromacs.org http

[gmx-users] Viscosity units

viscosity for pure water is not correct ? Please tell me what I am doing wrong here. 2) Is this a right way of calculating viscosity using NEMD or I should do it by using 2CosZ*Vel-X option. Please tell me how can I get viscosity from this term. Thanks and Regards, Dr. Rini Gupta UBC

Re: Re: [gmx-users] Water Potential Energy

, Rini On Tue, 14 Jun 2011 08:13:39 +0530 wrote >On 14/06/2011 4:18 AM, Rini Gupta wrote: > Dear gmx-users, > > I am using GROMACS 4.5.4 to run a pure water system using SPC/E model > containing 32000 molecules. I have done the equilibration for 2 ns > followed by production run

[gmx-users] Water Potential Energy

question is Potential Energy of the system I am getting is -46.7 kJ/mol while literature value is -41.5 kJ/mol. Can anyone please tell me why this discrepancy is coming? Thanks and Regards, - Dr Rini Gupta Postdoctoral Fellow Department of Chemistry UBC, Vancouver-- gmx-users mailing

Re: Re: [gmx-users] genbox error

: 8.94928 (g/l) Number of SOL molecules: 0 Processing topology -- Best Regards, Rini On Sat, 12 Feb 2011 08:07:27 +0530 wrote > On 12/02/2011 12:51 PM, Rini Gupta wrote: Hello Mark, Thanks for the re

Re:[gmx-users] genbox error

BE molecule instead of 19. What can I do now? Is there possibilty that my .gro file is not correct. Best Regards, Rini On Sat, 12 Feb 2011 06:58:49 +0530 wrote > On 12/02/2011 7:51 AM, Rini Gupta wrote: Dear gmx users, I am using gromacs (version 4.

[gmx-users] genbox error

1-4 exclusions Thanks and Regards, Rini ---- Dr. Rini Gupta Postdoctoral Fellow University of British Columbia Vancouver -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the a

[gmx-users] how to switch from NPT to NVT ensemble during equilibration

20 SOL 480 Please help me in this regard. Thanks and Regards, Rini ---- Dr. Rini Gupta Postdoctoral Fellow University of British Columbia Vancouver -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search

[gmx-users] How to include specific atom in force field ffG43a1

in this regard. Thanks and Regards, Rini ----- Dr. Rini Gupta Post doctoral Fellow Department of Chemistry University of British Columbia Vancouver -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please se

[gmx-users] How to include specific atom in force field ffG43a1

in this regard. Thanks and Regards, Rini ----- Dr. Rini Gupta Post doctoral Fellow Department of Chemistry University of British Columbia Vancouver -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please se