Thanks you.
But, that it is necessary to write in 4 column for simple molecules of type
methane, ethane
for OPLS potential ?
HEADER METHANE
ATOM 1 CB ??? 1 3.875 0.678 -8.417 1.00 0.00
ATOM 2 HB1 ??? 1 3.800 1.690 -8.076 1.00 0.00
ATOM 3 HB2 ??? 1 4.907 0.410 -8.516 1.00 0.00
ATOM 4 HB3 ??? 1 3.406 0.026 -7.711 1.00 0.00
ATOM 5 HB4 ??? 1 3.389 0.583 -9.366 1.00 0.00
END
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
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
