[gmx-users] ORCA Gromacs QM/MM geometry optimization

Hello, I compiled gromacs with orca support and am now able to run QM/MM calculations. Is it still true, that geometry optimization is not supported? As I see it, only md is possible. Is there a way to optimize a geometry with gromacs at qm/mm level? -- Gromacs Users mailing list * Please

[gmx-users] Problem with 5.0.4 build

Hi Folks, I am seeing the following problem with a 5.0.4 build. I see that others have had this issue also but I haven't seen a solution. Any thoughts on how to address this? Thanks. The build is with the following: cmake .. -DGMX_DOUBLE=ON -DGMX_SIMD=sse4.1 -DCMAKE_C_COMPILER=gcc

Re: [gmx-users] CHARMM36 force field available for GROMACS

and H5'2? Also, what is the significance of the -O3' P bond listed in the [bonds] of the RNA nucleotides in the previous CHARMM 27 FF? It is absent in CHARMM 36. Thanks. On Sun, Mar 9, 2014 at 6:34 AM, Justin Lemkul jalem...@vt.edu wrote: On 3/9/14, 6:28 AM, jim wrote: I'm confused

Re: [gmx-users] CHARMM36 force field available for GROMACS

Thanks, but I'll have to ask you something again. :) On Sun, Mar 9, 2014 at 5:00 PM, Justin Lemkul jalem...@vt.edu wrote: On 3/9/14, 7:23 PM, Jim wrote: Thanks for the clarification. *Bonds involving H5' and H5'' in RNA residues should indeed be changed to the H5'1 and H5'2