Ah okey, thank you. But now I have another question. Where can I get the charge and the chargegroup of the atoms of my residue? I have a serine with a phosphate on it. But I do not know the charges of the atoms. Can you give me a hint where I can find them? Thank you > > > On 9/4/12 7:37 AM, [email protected] wrote: >> I everybody, >> I add a phosphate to my structure. Now I want to minimize the structure. >> For this approach I have to add the serine with the phosphate as a new >> residue (SEP). >> To do this I first added it into the file "aminoacids.rtp". But here I >> have a question. Is the number after the atom the charge of the atom? >> > > Yes. There is a fully annotated .rtp entry in the manual, section 5.6.1. > > -Justin > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > 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 [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
