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#8699 11/02/05 10:28 AM
Joined: Nov 2005
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To date, charmm only supplies topology file for alpha and beta glucose, and I wish to set up glucose residues. Is it alright to reassign all charges using other levels of QM theory, instead of the standard HF/6-31G*, without making any changes to other parameters such as force constants and van-der-Waals?

Joined: Oct 2003
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the charges in charmm27 are modular; that is, they are set up as GROUPs of unit charge. thus, you should be able to assign charges for any standard carbohydrate based on those modular charges, such that you may not need to perform any additional QM calculations at all. see my web page for details on assigning charges etc.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

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