Re: [gmx-users] DNA distortion using oplsaa ff and grompp DNA

2006-10-24 Thread Hugo Verli
circumvent this problem. http://folding.stanford.edu/ffamber/ Best regards, Hugo Verli. Citando Joern Lenz <[EMAIL PROTECTED]>: > >> dear users, > >> i am trying to find out, why my simulation of a dsDNA molecule gets > distorted > >> after 1.5 ns. > >>

Re: [gmx-users] Partial Charges PM3 ?

2006-08-31 Thread Hugo Verli
omic charges, probably the error associated with the charges will be linearized. I hope this helps. Best regards, Hugo Verli. > Hey all, > > I would appreciate an opinion on this. Is it acceptable to caluclate > partial charges using a semi-empirical method (PM3) for topologies

RES: [gmx-users] Re: large carbohydrates

2006-05-15 Thread Hugo Verli
capable to reproduce experimental geometry even with a certain level of variation in atomic charges. Best regards, Hugo Verli. -Mensagem original- De: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Em nome de Vojtech Spiwok Enviada em: segunda-feira, 15 de maio de 2006 12:30 Para: gmx-users

RES: [gmx-users] gromacs with carbohydrates

2006-03-29 Thread Hugo Verli
. Best regards, Hugo Verli. -Mensagem original- De: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Em nome de David van der Spoel Enviada em: quarta-feira, 29 de março de 2006 10:10 Para: Discussion list for GROMACS users Assunto: Re: [gmx-users] gromacs with carbohydrates Andreas Steffen wrote