grivet wrote:
Hi everybody,
In order to use an old set of analysis programs, I would like mdrun to
ouput my trajectory in gromos-96 format. Is this possible ?
No, not directly.
I understand that I could convert the .xtc file with trjconv. I need
rather high precision, but I am uncertain about the meaning of the
parameter xtc_precision; what does it mean?
The xtc_precision sets how many decimal places are written. If you want really
high precision, just convert the .trr file (provided you have enough disk space
for all of its frames to start with).
Another quite unrelated question; most examples I have looked at use
rvdw = 1.0, regardless of the force field; however, the manual states
that, with GROMOS force fields, one should use rvdw >= 1.4; which is
correct ?
Per the parameterization of the force field (hint: read the primary literature),
rvdw should be set to 1.4 nm.
-Justin
Thank you in advance for your help
JP Grivet
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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