[gmx-users] Re: Gromacs 54a7 force field

54A7 also introduced changes to the Gromos96 lipid parameters How will this change my inclusion of the berger lipid parameters? Any thing that I should pay special attention to? Are there other lipid parameters more compatible? I heard from a faculty member at our Institute that the 53a6 is a bad

Re: [gmx-users] Re: Gromacs 54a7 force field

On 7/18/12 5:51 PM, Rajat Desikan wrote: 54A7 also introduced changes to the Gromos96 lipid parameters How will this change my inclusion of the berger lipid parameters? Any thing that I should pay special attention to? Are there other lipid parameters more compatible? There are better force

[gmx-users] Re: Gromacs 54a7 force field

Thanks for the quick and detailed replies Justin :) This helped clear some doubts I had. I thought all Charmm ff were compatible in Gromacs? Which Charmm ff were you referring to? -- View this message in context: http://gromacs.5086.n6.nabble.com/Gromacs-54a7-force-field-tp4999538p4999542.html

Re: [gmx-users] Re: Gromacs 54a7 force field

On 7/18/12 6:13 PM, Rajat Desikan wrote: Thanks for the quick and detailed replies Justin :) This helped clear some doubts I had. I thought all Charmm ff were compatible in Gromacs? Which Charmm ff were you referring to? CHARMM force fields are largely just sequential additions and

[gmx-users] Re: Gromacs 54a7 force field

So CHARMM36 would be the best ff for a long membrane protein simulation? Is it possible to integrate CHARMM36 into Gromacs? -- View this message in context: http://gromacs.5086.n6.nabble.com/Gromacs-54a7-force-field-tp4999538p4999544.html Sent from the GROMACS Users Forum mailing list archive at

[gmx-users] Re: Gromacs 54a7 force field

I got the answer to whether we can implement CHARMM36 into gromacs...:) thanks http://www.gromacs.org/Downloads/User_contributions/Force_fields I still want your opinion on whether it is the best ff for simulating a membrane-protein system, and if any modifications to the ff are necessary? Thanks

Re: [gmx-users] Re: Gromacs 54a7 force field

Hi, Justin, I am interested by your comments regarding the CHARMM lipids. In particular can you elaborate as to why you think that the CHARMM lipids are better than the united-atom ones (such as Berger and several GROMOS variants). As for the original question, the modifications in going

Re: [gmx-users] Re: Gromacs 54a7 force field

On 7/18/12 6:57 PM, Thomas Piggot wrote: Hi, Justin, I am interested by your comments regarding the CHARMM lipids. In particular can you elaborate as to why you think that the CHARMM lipids are better than the united-atom ones (such as Berger and several GROMOS variants). I think there's

Re: [gmx-users] Re: Gromacs 54a7 force field

Hi, Yes, I agree with you regarding the combination of Berger and GROMOS force field and requiring validation. I just wanted to point out the interactions between the protein and lipid are treated in the same way, irrespective of the different GROMOS protein force field used (when using the