Jamie Seyed wrote:
Dear Gmx users,
Does any one know why genbox stops when I use this command:
"genbox -cp resize.gro -cs spc216.gro -o b4em.pdb -p topol.top"
or when I use this command:
"genbox -cs spc216.gro -box 1 1 1 -maxsol 500 -o out.gro -p topol.top"
It goes until
Reading solvent configuration
Solvent configuration contains 648 atoms in 216 residues
and then stops....
Would you please let me know why it happens?? Many Thanks in Advance/Jamie
Is "resize.gro" a new file? Or something you have created before (i.e., an
empty file with a box size defined)?
Defining -box 1 1 1 generates a 1-nm cubic box, which is almost certainly too
small to contain 500 solvent molecules. Define an appropriate box size.
-Justin
On Sun, Oct 11, 2009 at 12:04 PM, Jamie Seyed <jamie.se...@gmail.com
<mailto:jamie.se...@gmail.com>> wrote:
Thanks to Justin & Mark for answering my second question...
Could any one give me a hint on my first question that I copy it again?
--about g_velacc and calculating the diffusion constant from that.
In mailing list people say that we need to divide it by mass squared
and 1/3. Then I found another recent post that said it has been
included in the code... Would you please clarify this that if I need
the factors or not. Also I found 2 numbers after integration.
Integral 1 0.01595
set average
SS1 3.718082e-04
Would you please inform me what are these number and what is the
relation between them?
Many Thanks in Advance/Jamie
On Sat, Oct 10, 2009 at 8:39 PM, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@vt.edu>> wrote:
Jamie Seyed wrote:
Dear Gmx Users,
I have a 2 questions. First about g_velacc and calculating
the diffusion constant from that. In mailing list people say
that we need to divide it by mass squared and 1/3. Then I
found another recent post that said it has been included in
the code... Would you please clarify this that if I need the
factors or not. Also I found 2 numbers after integration.
Integral 1 0.01595
set average
SS1 3.718082e-04
--1) Would you please inform me what are these number and
what is the relation between them?
Can't comment on the first part...maybe the code will point you
in the right direction?
--2) My second question is I want to make a box of only
water (spce) with let say 500 water molecules. Would you
please give me quick hints how to do it (the proper way) or
refer me to good point? Up to now I can only have 216 water
molecules from tuto/water folder and I tried a lot
This task might be approached in a couple of ways:
1. genconf -nbox to define a suitable number of replicate systems.
2. genbox -box -maxsol 500 to define a suitably-sized box and
fill it with only the desired number of molecules.
-Justin
to start from the beginning, but I could not make it... I
appreciate if you help me to understand the first issue and
be able to overcome the second one. Many Thanks in Advance/Jamie
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu/> | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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