Re: [gmx-users] Improper dihedrals in Charmm FF

2011-05-25 Thread Peter C. Lai
On 2011-04-21 03:54:09AM -0500, Jianguo Li wrote: > Dear all, > > My molecule contains -CH=CH- fragment and I am trying to create the topology > using Charmm FF. It seems that there is no improper dihedrals for -CH=CH- > fragment in Charmm FF, while other FF (e.g., Amber or OPLS) has additional

Re: [gmx-users] Improper dihedrals in Charmm FF

2011-04-21 Thread Mark Abraham
On 4/21/2011 6:54 PM, Jianguo Li wrote: Dear all, My molecule contains -CH=CH- fragment and I am trying to create the topology using Charmm FF. It seems that there is no improper dihedrals for -CH=CH- fragment in Charmm FF, while other FF (e.g., Amber or OPLS) has additional improper dihedral

[gmx-users] Improper dihedrals in Charmm FF

2011-04-21 Thread Jianguo Li
Dear all, My molecule contains -CH=CH- fragment and I am trying to create the topology using Charmm FF. It seems that there is no improper dihedrals for -CH=CH- fragment in Charmm FF, while other FF (e.g., Amber or OPLS) has additional improper dihedrals terms for that fragment. Could anybody