Re: [gmx-users] PRESS-XX, PRESS-YY, PRESS-ZZ in .edr file

On 8/5/19 10:55 AM, Anh Vo wrote: Dear Dr. Spoel, I understand that pressure here is the stress tensor with 6 components (PRESS-XX, PRESS-YY, PRESS-ZZ, PRESS-XY, PRESS-YZ, PRESS-XZ in 6 dimensions), but I'm not sure if it is the per-atom stress tensor (averaged for all atoms), or the stress

Re: [gmx-users] PRESS-XX, PRESS-YY, PRESS-ZZ in .edr file

Dear Dr. Spoel, I understand that pressure here is the stress tensor with 6 components (PRESS-XX, PRESS-YY, PRESS-ZZ, PRESS-XY, PRESS-YZ, PRESS-XZ in 6 dimensions), but I'm not sure if it is the per-atom stress tensor (averaged for all atoms), or the stress of the whole system? And for the

Re: [gmx-users] PRESS-XX, PRESS-YY, PRESS-ZZ in .edr file

Den 2019-08-05 kl. 05:48, skrev Anh Vo: Hi all, I have searched online and GROMACS documentation for this question but I haven't found any clear definition yet. Please help me to clarify it. In the output .edr file, there are PRESS-XX, PRESS-YY and PRESS-ZZ options. What do they represent? Are

[gmx-users] PRESS-XX, PRESS-YY, PRESS-ZZ in .edr file

Hi all, I have searched online and GROMACS documentation for this question but I haven't found any clear definition yet. Please help me to clarify it. In the output .edr file, there are PRESS-XX, PRESS-YY and PRESS-ZZ options. What do they represent? Are they principal pressures (stresses)