Re: [gmx-users] gromos force field

Hi, I'm coming late, but I may add a few words. The GROMOS force fields have been parameterized with the GROMOS software using a twin-range cutoff (0.8/1.4), but this option is no longer available in recent versions of GROMACS. However, in a recent study (https://doi.org/10.1021/acs.jctc.8b007

Re: [gmx-users] gromos force field

On 9/21/19 12:44 PM, p buscemi wrote: Dear Users, I often use Gromos force field because ATB provides top files for reasonably large molecules - 1000 atoms. With Gromacs 2019.3 the error now appears: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-step

[gmx-users] gromos force field

Dear Users, I often use Gromos force field because ATB provides top files for reasonably large molecules - 1000 atoms. With Gromacs 2019.3 the error now appears: The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. Whe

Re: [gmx-users] Gromos force field with Tip5p water model

On 7/27/19 11:08 PM, KRISHNA PRASAD GHANTA wrote: Yes I hope so. Add your tip5p water model in gromos format in gromos-xx.ff file and include in topology file. While it is possible to technically and syntactically add TIP5P to the GROMOS force field of choice, one should question why it's n

Re: [gmx-users] Gromos force field with Tip5p water model

Yes I hope so. Add your tip5p water model in gromos format in gromos-xx.ff file and include in topology file. On Fri, Jul 26, 2019, 16:34 wrote: > Is it possible to use tip5p water model with gromos force field? > > > > Thanks > > -- > Gromacs Users mailing list > > * Please search the archive a

[gmx-users] Gromos force field with Tip5p water model

Is it possible to use tip5p water model with gromos force field? Thanks -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscr

Re: [gmx-users] GROMOS force field for small molecules

On 7/11/19 10:19 AM, Edjan Silva wrote: Dear users, Is the use of the GROMOS force field for small molecules reliable? I performed complex DNA-LIG simulations and noticed slight distortions in the binding angles of some functional groups such as the −C ≡N

[gmx-users] GROMOS force field for small molecules

Dear users, Is the use of the GROMOS force field for small molecules reliable? I performed complex DNA-LIG simulations and noticed slight distortions in the binding angles of some functional groups such as the −C ≡N fu

Re: [gmx-users] GROMOS force field for sphingomyelin and cholesterol

-users-boun...@maillist.sys.kth.se] on behalf of 凌未风 [grx1...@qq.com] Sent: 07 March 2016 05:08 To: gromacs.org_gmx-users Subject: [gmx-users] GROMOS force field for sphingomyelin and cholesterol Hello everyone: I am planning to do some simulation of bilayer mixtures (maybe also include protein

[gmx-users] GROMOS force field for sphingomyelin and cholesterol

Hello everyone: I am planning to do some simulation of bilayer mixtures (maybe also include protein). I am planning to include sphingomyelin and cholesterol in my system. Could anyone let me know where to get the gromos force filed for these two molecules (I am using gromos force field for some

Re: [gmx-users] GROMOS Force Field

On 6/24/15 3:46 PM, Isser, Ariel Y. wrote: Hi, I just started working with GROMACS (version 5.0) about a month ago, and I am trying to tweak the .itp file auto-generated by the PRODRG server for a small molecule. When I was comparing the PRODRG charges to those listed in the ffnonbonded.i

[gmx-users] GROMOS Force Field

Hi, I just started working with GROMACS (version 5.0) about a month ago, and I am trying to tweak the .itp file auto-generated by the PRODRG server for a small molecule. When I was comparing the PRODRG charges to those listed in the ffnonbonded.itp file in the gromos43a1 directory, I noticed