[gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Marc Gordon
Hi all I have never posted to the mailing list before but it has proven very helpful in the past. I'm looking for the 45A4 force field. I've been asking Mr. Google but so far I haven't had any luck locating it. This is I imagine probably down to the wrong keywords or something I want to do some

Re: [gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Justin A. Lemkul
Marc Gordon wrote: Hi all I have never posted to the mailing list before but it has proven very helpful in the past. I'm looking for the 45A4 force field. I've been asking Mr. Google but so far I haven't had any luck locating it. This is I imagine probably down to the wrong keywords or so

Re: [gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Marc Gordon
Oh awesome. Thanks so much for this. I've never worked with GROMOS or gromacs themselves. I'm going to need to look up whether or not it is possible to use these files to generate files in the gromacs format required as input for NAMD now but at least having access to the force fields puts me that

Re: [gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Justin A. Lemkul
Marc Gordon wrote: Oh awesome. Thanks so much for this. I've never worked with GROMOS or gromacs themselves. I'm going to need to look up whether or not it is possible to use these files to generate files in the gromacs format required as input for NAMD now but at least having access to the

Re: [gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Marc Gordon
Ah well no worries. I will delve back into the gromacs and NAMD user guides and see what I can dig up with regards to getting these GROMOS files working through NAMD. Thanks again for the help you have given me. Marc On Wed, Mar 28, 2012 at 4:19 PM, Justin A. Lemkul wrote: > > > Marc Gordon w

Re: [gmx-users] Where would I find the 45A4 GROMOS force field?

2012-03-28 Thread Oliver Stueker
Hi Marc, Though I never came across ready-to-use files for Gromos 45A4, you can for sure get all the parameters for carbohydrates from [1] and transfer them into a Gromacs format (make sure to convert all the units). Searching briefly for the term 45A4 in [2] lets me believe, that the parameters