Hi dear gmx friends, I got the parameters of formyl-valine through the CHARMM website. Now I need to define it as a new residue FVAL( as Justin suggested me earlier) in .rtp file. To set the correct charges for atoms, I used the CHARMM output. In order to define FVAL to rtp file, I added these lines as below:
CN C 0.349 0 ON O -0.494 1 H1 HC 0.100 2 N NH1 -0.423 3 HN H 0.09 4 CA CT1 0.144 5 HA HB 0.09 6 CB CT1 -0.097 7 HB HA 0.09 8 CG1 CT3 -0.268 9 HG11 HA 0.09 10 HG12 HA 0.09 11 HG13 HA 0.09 12 CG2 CT3 -0.268 13 HG21 HA 0.09 14 HG22 HA 0.09 15 HG23 HA 0.09 16 C C 0.209 17 O O -0.395 18 As you see I omitted the H connected to Carboxyl. Now the total charge of the new-defined residue is not zero (-0.333) . How can I correct it? I would appreciate you for your suggestions. Thanks in advance. Sincerely, Shima -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
