[gmx-users] combination rules
shuangxingdai at gmail.com
Wed Feb 18 18:50:23 CET 2009
I was wondering how to set up parameters for interactions between two different atoms A and B. Since for Gromacs parameters are defined to each kind of atom, I cannot specify parameters between A and B. For Buckingham potential, the rule was:
A_ij=(A_ii * A_jj)^(1/2)
So anyone know how to specify this value while not using the combination rules?
I also have problem in installing xmgr. I use MacOSX 10.5.5. I type ./configure and got this error messege:
ecme222-96-dhcp:xmgr-4.1.2 ssx$ ./configure
creating cache ./config.cache
checking host system type... configure: error: can not guess host type; you must specify one
Anyone has encountered this before?
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