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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
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,
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