Re: [gmx-users] How to mention torsional parameter in toplogy

2015-07-10 Thread Tushar Ranjan Moharana
Hi Mark, Thanks for you valuable advice. Your advice about tabulated entry was very helpful. As you said I read chapter 4 and 5 of manual. Since the equation used in the paper doesn't match any of the standard type mentioned in the manual, I have to use tabulated entry. I have 2 question in this

Re: [gmx-users] How to mention torsional parameter in toplogy

2015-07-02 Thread Mark Abraham
Hi, The functional forms available are in chapter 4 of the reference manual, and the way to specify the parameters is in chapter 5. So perhaps after some trig, you should be good to work that out (if not, then tabulated bonded interactions are also possible). Make a trivial test case whose energy