Re: [gmx-users] g_wham and PMF problem

I just zipped alll the *.pdo files seperately and listed them all when using g_wham. It's like g_wham pull1.pdo.gz pull2.pdo.gz ... In the old gromacs versions like 3.1.4, the g_wham was broken and I was using a version modifined by David Bostick. You can search the mailing list for that infor

[gmx-users] a question about output virial

Hello, From the mailinglist archive It is said the scalar virial from the g_energy vir=(1/3)*(vir(xx)+vir(yy)+vir(zz))=-0.5*sum(iinteractions are pairwised. I tried to verify this by using the relation PV=(2/3)*E(kin)+(1/3)*sum(iAll instantaneous virial, kinetic energy, pressure and volume can b

[gmx-users] area for DOPC bilayer

Hello, I'm just wondering if anyone did a DOPC bilayer simulation based on Tieleman's parameters. I got an area per headgroup much smaller than the experimental value (around 67 anstrom^2). I'm not sure whether it's due the force field or some mistakes when making the *.itp file. The itp file I