Sir,
The MAPRES problem is solved , I needed to remove some atoms from the topology file to bring number less than 100 (which is hard coded value = 100). The heme molecules like heme a and heme o , contains more than 100 atomtypes (if hydrogens are included) and MAPRES limit is crossed in this case, but without Hydrogens being counted it goes pretty well.
As in your topology file you have given MASS values of some Hydrogens while in in RESI types you didn't mentioned Hydrogens, why this is so? PLease clarify.
Now, I have another problem:
Running modeler gives such warnings:
-------------- iatmcls_286W> MODEL atom not classified: HEB:FE HEB iatmcls_286W> MODEL atom not classified: HEB:NA HEB
--------------
why this is so? and finally it stops due to the following error:
--------------
nselat__596E> Atom index is out of range (iatm,natm): 4338 4337 recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1
--------------
what can be the reason for this reason ? please provide a solution to this problem.
Thanks in advance.
sincerely,
vivek