![]() This allows you to use mm3.prm even if its not present in the working directory. This way you can use mycustomforce field.prm or mycustomparameters.key.īoth Tinker PRM and KEY files are supported. Only Tinker is supported now, so you can omit it in this example. ![]() In this case, we are using Gaussian 09D, so thats why we included it. If you want to use a more accurate one (other than Amber and Dreiding), Garleek is needed.ĭont worry, garleek-prepare will do everything for you For this system to work with MM3, you would use the following command.īy default its gaussian16, so you dont have to specify it if thats the version you are using. In the example above, the atom 1 (carbon) is bonded to they hydrogens (atoms 2, 3, 4 and 5) with single bonds (bond order 1.0). It lists every atom by serial number, and, if it is bonded to any atom(s), the serial number of those atoms, each followed by its corresponding bond order. For Gaussview 6 Ation Serial Number Of Those In the only example above, the link atom is a simple hydrogen atom that will replace the originally bonded carbon atom. ![]() It must contain the link atom specifier (element atom type) and the serial index of the bonded atom. Its value ( 0 or -1 ) determines if the atom is frozen or not. ![]() If the force field specified is not UFF, the atom type subfield can (and most probably will) be different.
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