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#23901 - 04/06/10 03:31 PM K. Vanommeslaeghe and A. D. MacKerell's tutorial
rxindxy Offline
Forum Member

Registered: 04/06/10
Posts: 1
Hello all,

Let me apologize in advance for my question, I am completely new to charmm.

I am currently trying to run K. Vanommeslaeghe and A. D. MacKerell's pyrrolidine tutorial to try and get a basic understanding of the software, however I am running into problems within the first few steps -- the tutorial has the user run the following commands:

cd pyrrolidine
charmm str:toppar_prld1.str mispar: -i generate_tutorial.inp -o generate1.out

And it claims that the output should contain a list of missing parameters similar to those found in prld_missing1.txt , however I have nothing like that in my output file, and my error message is instead, the following:"Maximum no. of dihedrals reached"

The tutorial can be found at CHARMM General Force Field Tutorial, and all the necessary files are located at CGenFF downloads (first link).

Does anybody know what might be going wrong?



#23902 - 04/06/10 03:48 PM Re: K. Vanommeslaeghe and A. D. MacKerell's tutorial [Re: rxindxy]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4761
Loc: ~ 59N, 15E
You have picked a very advanced topic to start your learning...; this is probably not optimal. There are more basic examples in the Script Archive, there is an online more general/basic tutorial (, as well as other resources.
That said, your particular error is related to the CHARMM version you are using (always to be stated in problem reports!).
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

#23903 - 04/06/10 04:04 PM Re: K. Vanommeslaeghe and A. D. MacKerell's tutorial [Re: rxindxy]
Kenno Offline
Forum Member

Registered: 12/19/05
Posts: 1535
Loc: Baltimore, MD
This is item #1 in the CGenFF FAQ... Also, the question has been asked more than once in these forums.


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