Hi,
i was trying to generate topology for p-phenylene vinylene polymer for OPLS
forcefield using acpype . The itp file i got has the atomtype opls_x with
mass 0.00. Is there any way to rectify this?
After reading through how acpype works i found out this was one of the
possible errors but there was no solution to it.
This is a part of the itp file generated:
[ atoms ]
; nr type resi res atom cgnr charge mass ; qtot
bond_type
1 opls_145 1 LIG C 1 -0.117500 12.01100 ; qtot
-0.118 CA
2 opls_145 1 LIG C1 2 -0.055800 12.01100 ; qtot
-0.173 CA
3 opls_145 1 LIG C2 3 -0.117500 12.01100 ; qtot
-0.291 CA
4 opls_145 1 LIG C3 4 -0.131000 12.01100 ; qtot
-0.422 CA
5 opls_145 1 LIG C4 5 -0.125000 12.01100 ; qtot
-0.547 CA
6 opls_145 1 LIG C5 6 -0.131000 12.01100 ; qtot
-0.678 CA
7 opls_x 1 LIG C6 7 -0.099200 0.00000 ; qtot
-0.777 x
8 opls_x 1 LIG C7 8 -0.105200 0.00000 ; qtot
-0.882 x
9 opls_145 1 LIG C8 9 -0.048800 12.01100 ; qtot
-0.931 CA
10 opls_145 1 LIG C9 10 -0.119500 12.01100 ; qtot
-1.051 CA
11 opls_145 1 LIG C10 11 -0.118500 12.01100 ; qtot
-1.169 CA
12 opls_145 1 LIG C11 12 -0.051800 12.01100 ; qtot
-1.221 CA
13 opls_145 1 LIG C12 13 -0.118500 12.01100 ; qtot
-1.339 CA
14 opls_145 1 LIG C13 14 -0.119500 12.01100 ; qtot
-1.459 CA
15 opls_x 1 LIG C14 15 -0.101200 0.00000 ; qtot
-1.560 x
16 opls_x 1 LIG C15 16 -0.103200 0.00000 ; qtot
-1.663 x
17 opls_145 1 LIG C16 17 -0.049800 12.01100 ; qtot
-1.713 CA
18 opls_145 1 LIG C17 18 -0.119500 12.01100 ; qtot
-1.833 CA
19 opls_145 1 LIG C18 19 -0.119000 12.01100 ; qtot
-1.952 CA
20 opls_145 1 LIG C19 20 -0.050800 12.01100 ; qtot
-2.002 CA
21 opls_145 1 LIG C20 21 -0.119000 12.01100 ; qtot
-2.121 CA
22 opls_145 1 LIG C21 22 -0.119500 12.01100 ; qtot
-2.241 CA
23 opls_x 1 LIG C22 23 -0.102200 0.00000 ; qtot
-2.343 x
24 opls_x 1 LIG C23 24 -0.102200 0.00000 ; qtot
-2.445 x
25 opls_145 1 LIG C24 25 -0.050800 12.01100 ; qtot
-2.496 CA
26 opls_145 1 LIG C25 26 -0.119000 12.01100 ; qtot
-2.615 CA
27 opls_145 1 LIG C26 27 -0.119000 12.01100 ; qtot
-2.734 CA
28 opls_145 1 LIG C27 28 -0.050800 12.01100 ; qtot
-2.785 CA
29 opls_145 1 LIG C28 29 -0.119000 12.01100 ; qtot
-2.904 CA
30 opls_145 1 LIG C29 30 -0.119000 12.01100 ; qtot
-3.023 CA
31 opls_x 1 LIG C30 31 -0.102200 0.00000 ; qtot
-3.125 x
32 opls_x 1 LIG C31 32 -0.102200 0.00000 ; qtot
-3.227 x
33 opls_145 1 LIG C32 33 -0.050800 12.01100 ; qtot
-3.278 CA
34 opls_145 1 LIG C33 34 -0.119000 12.01100 ; qtot
-3.397 CA
35 opls_145 1 LIG C34 35 -0.119000 12.01100 ; qtot
-3.516 CA
36 opls_145 1 LIG C35 36 -0.050800 12.01100 ; qtot
-3.567 CA
37 opls_145 1 LIG C36 37 -0.119000 12.01100 ; qtot
-3.686 CA
38 opls_145 1 LIG C37 38 -0.119000 12.01100 ; qtot
-3.805 CA
39 opls_x 1 LIG C38 39 -0.102200 0.00000 ; qtot
-3.907 x
40 opls_x 1 LIG C39 40 -0.102200 0.00000 ; qtot
-4.009 x
41 opls_145 1 LIG C40 41 -0.050800 12.01100 ; qtot
-4.060 CA
42 opls_145 1 LIG C41 42 -0.119000 12.01100 ; qtot
-4.179 CA
43 opls_145 1 LIG C42 43 -0.119500 12.01100 ; qtot
-4.299 CA
44 opls_145 1 LIG C43 44 -0.049800 12.01100 ; qtot
-4.348 CA
45 opls_145 1 LIG C44 45 -0.119500 12.01100 ; qtot
-4.468 CA
46 opls_145 1 LIG C45 46 -0.119000 12.01100 ; qtot
-4.587 CA
47 opls_x 1 LIG C46 47 -0.103200 0.00000 ; qtot
-4.690 x
48 opls_x 1 LIG C47 48 -0.101200 0.00000 ; qtot
-4.791 x
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* 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
