Hello, I have a .pdb file for water modecules. When I run pdf2gmx command residure name "SOL" change "HOH". I am using opls force field parameters. Can you tell whats the problem. Here is my .pdb dfile
TITLE Protein in water REMARK THIS IS A SIMULATION BOX CRYST1 30.273 30.273 30.273 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 OW SOL 1 30.029 25.981 28.726 1.00 0.00 ATOM 2 HW1 SOL 1 30.271 25.107 28.304 1.00 0.00 ATOM 3 HW2 SOL 1 30.216 26.725 28.084 1.00 0.00 ATOM 4 OW SOL 2 14.532 6.560 16.036 1.00 0.00 ATOM 2591 HW1 SOL 864 5.172 6.310 18.849 1.00 0.00 ATOM 2592 HW2 SOL 864 6.771 6.137 19.128 1.00 0.00 TER ENDMDL NIlesh -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
