Hi, I downloaded xplor-nih-2.0.2 and setup a calculation starting from generating *.psf file, then generate_template.inp => dg_sub_embed.inp => dg_full_embed.inp => dgsa.inp.
However my generated dg_sub_embed.pdb files have misbehaved lines which caused the calculation terminated by '%PARSER-ERR' in the following dg_full_embed or dgsa calcutions. The dg_sub_embed.pdb was like this: ATOM 1 CA MET 1 26.143 1.718 -0.064 1.00 0.00 ATOM 2 HA MET 1 25.066 1.605 0.128 1.00 0.00 ATOM 3 CB MET 1 26.399 1.588 -1.559 1.00 0.00 ATOM 4 HB1 MET 1 ************************ 1.00 0.00 ATOM 5 HB2 MET 1 ************************ 1.00 0.00 ATOM 6 CG MET 1 25.154 1.922 -2.340 1.00 0.00 When I run the xplor3.8 instead of xplor-nih, the *** were replaced by 9999.0, and the problem is gone. Did I miss a flag in my dg_sub_embed.inp / dg_full_embed.inp which should be set up when using the xplor-nih extension? or do you have the example input files to run for the xplor-nih. Thanks for your time. Lixin _________________________ Dr. Lixin Ma POST Lab Dept. of Med. Chemistry Purdue University West Lafayette, IN 47907-1333
