[gmx-users] Library file ffamber_tip3p.gro not found in current directory

any such file there... Can anyone please guide me where I can get ffamber_tip3p.gro file or solve my problem? -- -- SUNITA GUPTA -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org

[gmx-users] Query regarding FEP

717e+05 Mu-Y 1.71887e+01 7.62611e+06 -1.80408e+05 Mu-Z -1.81198e+02 1.54752e+07 -3.62600e+05 T-Protein 3.16288e+02 2.42899e+04 3.06235e+05 T-Non-Protein 2.98703e+02 3.43288e+03 3.00672e+05 -- Best Regards SUNI

[gmx-users] Calculating Binding Affinity between Protein and Ligand using FEP

-- Best Regards SUNITA GUPTA Member Research Team LeadInvent Technology TBIU, IIT Delhi, India Email- sun...@leadinvent.com Ph- +9111 26581524 (Ex-6) -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http

[gmx-users] Re: gmx-users Digest, Vol 71, Issue 37

gmx-users-ow...@gromacs.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > > 1. Calculating Binding Affinity between Protein and Ligand using > FEP

[gmx-users] FEP dEkin/dlambda dG/dl constr. values continuously coming out 0.00000e+00

2.05188e+020.0e+000.0e+002.31636e-06 Cons.2 rmsd () 2.29249e-06 Regards Sunita Gupta -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't p

[gmx-users] Implicit Membrane Protein Simulation using GROMACS

doing implicit membrane-protein MD? and if its tutorail is available? Thanks and Regards -- SUNITA GUPTA ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org

[gmx-users] I am now on Refriendz!

Hi! I would like to invite you to visit my Refriendz page and see my latest photos. In order to visit my space, you must go to: http://www.refriendz.com/?do=Login.Invite&rid=sunitabioinfo&[EMAIL PROTECTED] (If this link does not work, please copy and paste it into your browser or go to www.refri

[gmx-users] PCA uses average structure or reference structure

cture.in fact average structure is the best choice".I am confused whether what i did was correct or not.. and can anyone tell me how to use average structure in GROMACS -- SUNITA GUPTA Member Research Team Lead Invent Technology TBIU, IIT Delhi, India Email- [EMAIL PROTECTED] Ph- +911

[gmx-users] plotting displacement of each C-alpha along first eigenvector having largest eigenvalue

dcd file trr and using g_covar covariance analysis. But i am not getting anything regarding relevant Thanking in Anticipation -- SUNITA GUPTA ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please

[gmx-users] I invite you to see MyDailyFlog page!

Hi! I would like to invite you to visit MyDailyFlog and see my latest photos. Check out: http://www.mydailyflog.com/sunitabioinfo Cheers! sunita gupta Got a digital camera? MyDailyFlog is a personal photo-blogging space where you can easily post your

[gmx-users] Help needed with ACPYPI

d which leads to falal error This C9 is of the form R1=C9H-R2 for which I also searched the ffoplsaa.atp, but did not get any luck. Hope I made myself clear.. Any help will be highly appreciated. -- -- SUNITA GUPTA -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/

[gmx-users] Re:Information about .mdp file

Hello All, Myself Sunita Gupta,I am undergoing a project right now,which is related to "Coarse Grain Simulation".I am using Gromacs for that, I've creatad .top and .gro file,But I am facing some problem in making .mdp file. Can I get any sample of .mdp file that can be used for