[gmx-users] putting extra molecules in the box with genbox

2009-01-06 Thread Oliver Masur
hello, i'm trying to put H2PO4 in my box with the genbox command. I wrote the .gro file myself, or is there a site to download them? The file looks like this: (the blanks got a little mixed up by copying) h2po4 7 1h2po4 OA 1 2.725 1.500 1.066 -0.0608 0.4317 -0.3840 1h2po4 O

[gmx-users] grompp error: Incorrect number of parameters - found 1, expected 2 or 4

2009-01-29 Thread Oliver Masur
Hi, i'm still trying to use the genbox command to put h2po4 (aka DHP) in the box. i've got a gro file for h2po4:* *DHP 7 1DHP O1 1 2.725 1.500 1.066 -0.0608 0.4317 -0.3840 1DHP O2 2 0.438 0.887 1.066 -0.1943 -0.6301 -0.3887 1DHP O3 3 0.438 2.113 1