Erik Marklund skrev:
leila karami skrev:
Hi all
how cgnr is determind in *.top file? based on?
Any help will highly appreciated!
Depends on the force field. Generally, they're set according to the
chargegroups in the original force field, if the force field was
parameterized with charge groups, that is.
...and gromacs uses the information in the rtp file to do that grouping.
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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