Re: [gmx-users] Virtual site at COM of more than 4 atoms

2011-05-03 Thread Sikandar Mashayak
Hey Mark Using [virtual_sitesn] 39 2 34 35 36 37 38 seems to be working to define virtual sites at COM of group of atoms. thanks for the answer... sikandar On Mon, Apr 25, 2011 at 12:15 AM, Mark Abraham wrote: > On 4/25/2011 2:49 PM, Sikandar Mashayak wrote: > >> Hi >> >> I am not sure , eve

Re: [gmx-users] Virtual site at COM of more than 4 atoms

2011-04-24 Thread Mark Abraham
On 4/25/2011 2:49 PM, Sikandar Mashayak wrote: Hi I am not sure , even after reading the manual, about how to specify virtual site in topology file which is located at com of 5 atoms. If I were to specify it by using [ virutal_sitesn] then how to specify weights, so that vsite is at COM? T

[gmx-users] Virtual site at COM of more than 4 atoms

2011-04-24 Thread Sikandar Mashayak
Hi I am not sure , even after reading the manual, about how to specify virtual site in topology file which is located at com of 5 atoms. If I were to specify it by using [ virutal_sitesn] then how to specify weights, so that vsite is at COM? thanks sikandar -- gmx-users mailing listgmx-user