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CHARMM Development Project Forums User Discussion & Questions Molecular Dynamics Structure Factors

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Structure Factors #15267 08/17/07 01:01 PM
Joined: Jan 2005 Posts: 86 M mzzt OP Forum Member
OP mzzt Forum Member M Joined: Jan 2005 Posts: 86	Dear All, I wish to calculate the neutron and x-ray structure factors for my trajectory files as is reported in "Experimental Validation of Molecular dynamics simulations in lipid bilayers: A new Approach, Biophys J, 2005". I am unable to understand the approach that is followed to write the program using charmm. I shall be thankful if someone could kindly help me in this regard. Regards, MzZt

Re: Structure Factors mzzt #15268 08/17/07 02:44 PM
Joined: Sep 2003 Posts: 4,840 Likes: 3 ~ 59N, 15E lennart Forum Member
lennart Forum Member Joined: Sep 2003 Posts: 4,840 Likes: 3 ~ 59N, 15E	You have to write your own program, CHARMM does not do this calculation directly as far as I know. Lennart Nilsson Karolinska Institutet Stockholm, Sweden

Re: Structure Factors lennart #15269 08/17/07 04:13 PM
Joined: Sep 2003 Posts: 8,596 Likes: 12 39 03 48 N, 77 06 54 W rmv Forum Member
rmv Forum Member Joined: Sep 2003 Posts: 8,596 Likes: 12 39 03 48 N, 77 06 54 W	You may wish to try contacting the authors of the paper.

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