Don't worry about that.
mdrun -tablep {tablep} will follow the scheme {tablep}_A_A.xvg,
{tablep}_B_B.xvg ...
{tablep} may be replaced by your own filename.
Yang Ye
Dongsheng Zhang wrote:
Yang ye,
Thank you very much.
I have three different monomers in my system, so I have 6 different
regular VMDs and 6 different 1-4 interactions. Could you please tell me
how to organize those table.xvg files?
energygrps = gp1 gp2 gp3 gp4 gp5 gp6 ... gp12
energygrp_table = A A B B C C A B A C B C A14 A14 B14 B14 C14 C14 A14
B14 A14 C14 B14 C14
If I set as the above, I wonder how gromacs know the last 6 table is for
1-4 interaction.
All the best!
Dongsheng
On Wed, 2006-07-12 at 09:54 +0800, Yang Ye wrote:
mdrun -tablep
Dongsheng Zhang wrote:
Hello, GMX users,
I have a coarse-grained model. Both 1-4 and regular vdw interaction are
tabulated, but no electrostatic interaction. Since there is no entry for
1-4 interaction in energy_table. I am thinking to fool gromacs by
treating 1-4 interactions as electrostatic interactions, in other words,
every time when 1-4 interaction energy needed, I will ask gromacs to
calculate COUL energy by reading energy_table. Does anyone know where
1-4 interaction is calculated and how I can switch it to calculate COUL
energy in the source code? Any help will be highly appreciated!
All the best!
Dongsheng
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
