Stefan Schöbel wrote:
--> why are the HIS residues changed into HISB?
Histidine has different protonation states. You need to choose one of them. Apparently, this one is the default. You should apply some chemical judgement to ensure you've made a reasonable choice.
after editconf: Generated 279 of the 1225 non-bonded parameter combinations Excluding 3 bonded neighbours for Protein 1 Excluding 2 bonded neighbours for SOL 7683 Excluding 2 bonded neighbours for SOL 2730 NOTE: System has non-zero total charge: -1.800000e+01 I tried adding C term Oxygen with spdbv as well, but it still the same uneven charge.
1.8e+01 = 18
What happened?
You didn't read the computer version of scientific notation properly! Mark _______________________________________________ gmx-users mailing list [email protected] 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
