[gmx-users] Re: Viscosity calculation using cos_acceleration

Alternatively, has anyone else reproduced the viscosity calculation, or tried to? If anyone would be so kind as to forward their input files, that might help me narrow down the problem with my own input files. Thank you. James On 11 April 2013 16:55, James Cannon wrote: > Dear Gromacs us

[gmx-users] Viscosity calculation using cos_acceleration

Dear Gromacs users, This question seems to come up periodically in the mailing list, but none of the previous answers seem helpful in my case. I'm trying to reproduce the viscosity calculation of SPC water by Berk Hess (JCP 116, 2002) using cos_acceleration in Gromacs. The answer I get is 2 order

Re: [gmx-users] itp atomtypes section

or not it is given by checking the > format of the line. If the 5th column is a letter, then the number isn't > there, if the 6th column is a letter, it must be there. > > Hope it helps, > > Tsjerk > > > On Tue, Nov 27, 2012 at 3:45 AM, James Cannon >wrote: > >

[gmx-users] itp atomtypes section

Dear users, I apologise if this is a stupid question, however after a morning of searching I have not been able to find the answer. 1. I have a sample itp file and it contains a section like this: [ atomtypes ] CF CF 6 12.011000.2588 A3.5e-01 2.56134e-01 HF