Hi, I used g_select to choose the hydration shell molecules of my protein from a trajectory of 15ns saved every 10ps (1500 frames). Now I want to feed the generated index file into g_spatial to calculate the SDF of solvent around my protein. However, when I feed this into the g_spatial, it lists 1500 group and my protein. How can I tell the command to use the 1500 groups to calculate the SDF? Or can I specify a dynamic selection when I run the g_spatial? sth like "resname SOL and within 1.0 of protein"? Best,
Paymon -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
