> Indeed. If I just replace the CB and CR61 by C in the rtp file > and add the bondtypes using the G53a6bon.itp then PTR is defined as > follows
Presumably you've checked some useful source that this carbon atom type is reasonable to use for a tyrosine ring. > WARNING 1 [file "sh2_pep.top", line 2378]: > No default G96Bond types, using zeroes > WARNING 2 [file "sh2_pep.top", line 2379]: > No default G96Bond types, using zeroes > WARNING 3 [file "sh2_pep.top", line 2380]: > No default G96Bond types, using zeroes > WARNING 4 [file "sh2_pep.top", line 2381]: > No default G96Bond types, using zeroes > WARNING 5 [file "sh2_pep.top", line 2382]: > No default G96Bond types, using zeroes > WARNING 6 [file "sh2_pep.top", line 2383]: > No default G96Bond types, using zeroes > WARNING 7 [file "sh2_pep.top", line 2384]: > No default G96Bond types, using zeroes > WARNING 8 [file "sh2_pep.top", line 2385]: > No default G96Bond types, using zeroes > WARNING 9 [file "sh2_pep.top", line 2386]: > No default G96Bond types, using zeroes > WARNING 10 [file "sh2_pep.top", line 2387]: > No default G96Bond types, using zeroes So what's on these lines of your top file? Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
