To whomever this may have intrigued,
So I have found that the output file does contain the extra information in
my output file if I run the simulation using sander. Unfortunately, my
simulations are run using the PMEMD.CUDA_SPFP. When I switch over to CUDA,
the verbose keyword does not seem to make a difference. Is there any
possibility in which I can obtain the molecular virials without having to
run simulations using sander? Any and all suggestions would be greatly
appreciated.
P.S. I am hoping to get the molecular virials so that I can back track and
calculate pressure tensors for surface tension. If you have any suggestions
on how to acquire this information or even something that would be more
direct to the surface tension or pressure tensor it would also be greatly
appreciated if you can share your input.
Sincerely,
*An T. Ta *
Department of Chemistry | Ph.D. Candidate
Coolbaugh Hall | Room 118
Golden, CO 80401
On Wed, Oct 7, 2020 at 12:55 PM An Ta <anta.mymail.mines.edu> wrote:
> Dear AMBER users and developers,
>
> My goal is to obtain additional information regarding the PME calculation
> in my NVT simulations. I have been trying to change my verbosity setting
> with the 'verbose' keyword in my MD-input file. Unfortunately, regardless
> of the value that I set (e.g. 1 or 2), my output file does not contain
> additional information as opposed to when verbose = 1. Am I missing
> something in my input file? Or is this something that I am not able to do?
> The software version that I have been using for these simulations is
> AMBER14 and my input script is pasted below.
>
> &cntrl
> iwrap = 1,
> imin =0,
> irest = 1,
> ntx = 5,
> nstlim = 1000000,
> dt = 0.0010,
> ntwx = 1000,
> ntpr = 1000,
> ntwv = 1000,
> ntb = 1,
> cut = 10,
> ntt = 3,
> gamma_ln = 2.0,
> temp0 = 298.,
> ig = -1,
> /
> &ewald
> verbose = 2,
> /
> &end
>
> Thank you for you consideration and time.
>
> Sincerely,
> *An T. Ta *
> Department of Chemistry | Ph.D. Candidate
> Coolbaugh Hall | Room 118
> Golden, CO 80401
>
>
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Received on Wed Oct 07 2020 - 16:30:03 PDT
