[gmx-users] GAMESS-US for Hybrid QM/MM

Hi All Is there any way to use gamess-us for Hybrid QM/MM calculation with Gromacs instead of using CPMD, GAMESS-uk or gaussion? Thanks Dhiraj <>___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/g

[gmx-users] Stepsize too small, or no change in energy

Hi all when i am trying to minimize my structure, i am getting following error. Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 1000 Double precision normally gives you higher accuracy. writing lowest energy coordinates

RE: [gmx-users] solvation of protein

I am using the following commandfor solvating my protein but i am stiil getting my protein at one face of box. editconf -bt octahedron -f trp2.pdb -o trp2.pdb -c -d 0.6 From: [EMAIL PROTECTED] on behalf of Haberl Florian Sent: Sun 7/16/2006 6:55 AM To: Discussi

[gmx-users] solvation of protein

Hi when i am trying to solvate my protein in water box, i am not getting my protein in the center of but at one face of water box with some atoms outside waterbox. what should i do for this problem? should i move center of my protein to the center of water box using some tcl script in vmd? how c

[gmx-users] atomtype not found

when i am trying to generate *.tpr file for energy minimization, i am getting error that "atomtype NR not found!". my ligand.itp file has atomtype NR. i have generated this file through prodrg. how should i decide the atomtype? ___ gmx-users mailing lis

[gmx-users] Locally enhanced sampling

does anyone know how we can do locally enhanced sampling with GROMACS? Dhiraj ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interfa