Re: [gmx-users] Epsilon in ffoplsaanb.itp

2008-04-11 Thread David van der Spoel
JMandumpal wrote: Dear list, The OPLS parameter for S in DMSO is zigma 0.395 and epsilon 3.56 A ( JACS 1996, 118, 4175-4180) But in the ffoplsaanb.itp (/gromacs/3.3.2-dp/share/gromacs/top) it is given as below: - namebo

[gmx-users] Epsilon in ffoplsaanb.itp

2008-04-11 Thread JMandumpal
Dear list, The OPLS parameter for S in DMSO is zigma 0.395 and epsilon 3.56 A ( JACS 1996, 118, 4175-4180) But in the ffoplsaanb.itp (/gromacs/3.3.2-dp/share/gromacs/top) it is given as below: - name bond_typemass