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--- > 38 2882 3 > 638 1 1 1 1 1 1 1 1 1 1 1 > 1 1 1 1 1 1 1 3 3 3 3 3 13807c13807 < 3 3 3 --- > 3 3 In the explanation below it is said that I should decrement NSPM by 1 and NSPSOL by 1. So 2883 is dcremented by 1 but 3 is not dcrement by 1. Is that a typo or there is some more to it. >To modify the topology file, you decrement NSPM by 1 and NSPSOL by 1 >then >take the first two entries in the molecule array that follows and >add them together. Replace the first entry with this value, delete the >second and shift the molecule array back. You can follow the molecule >array since it is filled with 3's which represent the water. This all >perhaps sounds crazy, perhaps a little overkill, and perhaps a waste of >time to >present, however this is what I do to get belly to work for >equilibration. You can "diff" (or gdiff on the SGI's) the two files to >get >a better idea of >what I am talking about... I need to resolve it before making a belly topology file for my simulation. Prabal -- ------------------------------------------------------------------------ Prabal K Maiti Email:maiti_at_wag.caltech.edu Beckman Institute (139-74) pkmaiti_at_yahoo.com California Institute of Technology Tel:626-395-8151 (O) 400 South Wilson Avenue :626-744-1363 (H) Pasadena, CA 91125 Fax:626-585-0918 Home add: 110 S. Michigan Ave. http://www.wag.caltech.edu/home/maiti Apt # 19, Pasadena, CA 91106 ------------------------------------------------------------------------Received on Tue Feb 12 2002 - 14:26:21 PST