Re: Re: [gmx-users] Questions concerning Gromacs

2011-01-05 Thread wibke . sudholt
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Re: [gmx-users] Questions concerning Gromacs

2011-01-05 Thread Mark Abraham
On 5/01/2011 9:09 PM, Thomas Koller wrote: Mark, thanks for your reply. The only problem are the improper dihedrals. I show you a example: [ dihedraltypes ] ;improper ftypephik(phi) mult ... A B C D 4 180 5.293 2 Sorry, I use ftype 4, not 2 :) The impropers are

Re: [gmx-users] Questions concerning Gromacs

2011-01-05 Thread Mark Abraham
On 5/01/2011 6:14 PM, Thomas Koller wrote: Hello, I have some questions concerning the implementation in Gromacs: 1) I want to model a rigid anion of an IL (fixed bonds and angles). The cation is flexible. How can I do that without using constraint types? With LINCS or SHAKE, I can only fix,