[gmx-users] Drug-Enzyme Tutorial

70.072 1.0080 31 H 1 IN4 HAG 70.072 1.0080 32NT 1 IN4 N2 70.145 14.0067 33 H 1 IN4 HAD 70.072 1.0080 34 H 1 IN4 HAC 70.072 1.0080 Thanks!! Swapna -- The logic of

[gmx-users] angle and dihedral as a function of time

Hi, Is there a way to calculate angle & dihedral angle as a function of time? I have tried using g_angle & g_dih. They calculate angle distribution but not angle as a function of time. Thanks!! Swapna -- The logic of life lies exclusively neither in the most incredible detail, nor in

Re: [gmx-users] g_anaeig

29000 time 14500.001 -- can I get filtered trajectory for -b 5000 -f 15000 ? Thanks!! Swapna On Tue, Mar 18, 2008 at 9:16 AM, Maik Goette <[EMAIL PROTECTED]> wrote: > Thank you Sir > > If this was fake or not...Me and my dear colleagues had a good laugh, > anyway...

Re: [gmx-users] g_anaeig

thanks for the help... sorry I made a mistake with flags -f -e in the mail Swapna On Tue, Mar 18, 2008 at 4:43 PM, Mark Abraham <[EMAIL PROTECTED]> wrote: > SWAPNA wrote: > > Dear gmx users, > > I am using g_anaeig to filter my traj along the first eigenvector. > &g

[gmx-users] g_rmsf

make this clear. Thanks!! Swapna On Mon, Apr 7, 2008 at 5:06 AM, Maik Goette <[EMAIL PROTECTED]> wrote: > QL, > > 1. Yes. I'd use version a) because of, the less dummies, the better. > 2. Yes > 3. Of course, charges have to vanish for dummies, too. Keep the bonded >

[gmx-users] HETATM records of crystallized water

Hi, I am working with a pdb file that has 188 crystallised molecules. How can I include these water molecules? Thanks in advance, Swapna ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please

Re: [gmx-users] HETATM records of crystallized water

crystallised water molecules and still do the MD study on RNase A using GROMACS 3.2. Thanks! Swapna On 7/6/07, Mark Abraham <[EMAIL PROTECTED]> wrote: > Hi, > > I am working with a pdb file that has 188 crystallised molecules. > > How can I include these water molecules? ...