Sajad Ahrari wrote:
Dear users
i am working with a protein witch holds a hetero-atom in it's pdb
structure. the hetero-atom is named "d" and stands for "ADP+SO4" (in
fact the third phosphate of ATP is being substituted with SO4). i wanted
to know if gromacs holds a feature to change "d" into ATP? and if so do
No, but you can use a text editor to replace the S atom with P.
i need to introduce ATP for Gromacs or it is known for the program?
Some force fields support ATP, some do not. Check the .rtp files and see what
you find.
-Justin
i do appreciate your help!
sajad
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
