[gmx-users] Force field for urea and urea-TMAO mixture

Dear all, I want to do MD simulation of protein in urea and urea-TMAO mixture. Can you suggest me which force field would be better for urea and urea tmao mixture? Is Kast-2016 TMAO model is compatible with gromos54a5 force field as I have done the simulation of protein with this force field. Any

[gmx-users] Force field for urea and urea-TMAO mixture

Dear all, I want to do MD simulation of protein in urea and urea-TMAO mixture. Can you suggest me which force field would be better for urea and urea tmao mixture? Is Kast-2016 TMAO model is compatible with gromos54a5 force field as I have done the simulation of protein with this force field. Any

[gmx-users] Regarding REMD using gromacs4.5.5

Dear Gromacs users, I am trying to run a REMD simulation in gromacs 4.5.5 in implicit solvent but I am unable to get any output file containing significant data (logfile is obtained with only developers' details) or any error file. I am unable to understand why this is happening and how can I

Re: [gmx-users] GMX 2020 - COMM Removal Issue

On 3/2/20 9:53 PM, Daniel Kozuch wrote: Hello, I am experimenting with GROMACS 2020. I have compiled the mpi threaded version and am using the new settings (GMX_GPU_DD_COMMS, GMX_GPU_PME_PP_COMMS, GMX_FORCE_UPDATE_DEFAULT_GPU) as suggested on at the following link:

Re: [gmx-users] grompp error : Atomtype CAro not found

On 3/3/20 2:47 AM, Atila Petrosian wrote: Dear Justin and Dallas, Thanks for your answers. I am so confused. I am beginner in MD simulation of lipid + small molecule. '' There are far better options for lipids than the old Berger parameters used in the tutorial. I wrote the tutorial in 2008

Re: [gmx-users] Could you help me deal with GC-AdResS approach implemented in Gromacs?

Hi Ekatherina, I currently develop AdResS (I am the successor to the post-doc who uploaded the files to the e-cam site) and would be happy to help, but since Gromacs no longer supports AdResS, perhaps we should continue the conversation off the user list. If you'd like to talk about the method or

[gmx-users] GROMACS 2020.1 patch release available

Hi GROMACS users, The official release of GROMACS 2020.1 is available! This first patch release fixes several issues found since the initial release of GROMACS 2020. We encourage all users of the 2020 series to update to 2020.1. Please see the link to the release notes below for more details.

[gmx-users] Amber14SB

Hi!! I'm sorry if is the amber14sb poster on the gromacs download site good?? I've seen the warning on the page and I don't know what to think. Thanks in advance. On Mon, Mar 2, 2020, 3:38 PM < gromacs.org_gmx-users-requ...@maillist.sys.kth.se> wrote: > Send gromacs.org_gmx-users mailing list

[gmx-users] regard emails on unsubscription from the gromacs.org_gmx-users mailing list

Dear all, Some of you have got a notification (yesterday around 7.30 am) that they have been unsubscribed from the gmx_user mailing list from gromacs.org_gmx-users-boun...@maillist.sys.kth.se. The reason is under investigation. In the meanlime, please re-subscribe to the mailing list via the